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Acta Cryst D Acta Crystallographica Section D: Biological Crystallography


  1. A DNA structural alphabet provides new insight into DNA flexibility, Bohdan Schneider, Paulina Bozikova, Iva Necasova, Petr Cech, Daniel Svozil and Jiri Cerny
  2. Structure of the AmyC GH13 alpha-amylase from Alicyclobacillus sp, reveals accommodation of starch branching points in the alpha-amylase family, Jon Agirre, Olga Moroz, Sebastian Meier, Jesper Brask, Astrid Munch, Tine Hoff, Carsten Andersen, Keith S. Wilsona and Gideon J. Davies
  3. Structure of ISG15 from the bat species Myotis davidii and the impact of interdomain ISG15 interactions on viral protein engagement, Caroline Langley, Octavia Goodwin, John V. Dzimianski, Courtney M. Daczkowski and Scott D. Pegan
  4. The crystal structure of the N-acetylglucosamine 2-epimerase from Nostoc sp. KVJ10 reveals the true dimer, Marie-Josee Haglund Halsør, Ulli Rothweiler, Bjørn Altermark and Inger Lin Uttakleiv Ræder
  5. In-house high energy remote SAD-phasing using the magic triangle: how to tackle the P1 low symmetry using multiple orientations on the same human IBA57 crystal to increase multiplicity, Spyridon Gourdoupis, Veronica Nasta, Simone Ciofi-Baffoni, Lucia Banci and Vito Calderone
  6. Crystal structures of pyrrolidone-carboxylate peptidase I from Deinococcus radiodurans reveal the mechanism of L-pyroglutamate recognition, Ravindra Makde
  7. The third structural switch in the molecule of archaeal translation initiation factor 2 and its possible role in initiation of GTP hydrolysis and removal of aIF2 from the ribosome, Oleg Nikonov, Olesya Kravchenko, Natalia Nevskaya, Elena Stolboushkina, Maria Garber and Stanislav Nikonov
  8. Crystal structure of the pseudoenzyme PDX1.2 in complex with its cognate enzyme PDX1.3, Graham C. Robinson, Markus Kaufmann, Céline Roux, Jacobo Martinez-Font, Michael Hothorn, Stéphane Thore, and Teresa B. Fitzpatrick
  9. Structural and functional insights into phosphomannose isomerase, Mamata Bangera, Giri Gowda K., S.R. Sagurthi and M.R.N. Murthy
  10. Structural insight into a matured humanized monoclonal antibody HuA21 against HER2-overexpressing cancer cells, Zhenyi Wang, Liansheng Cheng, Gongrui Guo, Baoyun Cheng, Siyi Hu, Hongmin Zhang, Zhongliang Zhu and Liwen Niu
  11. Crystal Structure Determination of Pseudomonas stutzeri A1501 endoglucanase Cel5A, Raphael Dutoit, Maud Delsaute, Laetitia Collet, Corinne Vander Wauven, Dany Van Elder, Renaud Berlemont, Aurore Richel, Moreno Galleni and Cedric Bauvois
  12. Combining rMMS and the Magic Triangle for the efficient structure solution of a bacteriophage P68 lysin, Jia Quyen Truong, Santosh Panjikar, Linda Shearwin, John Bruning and Keith Shearwin
  13. Biochemical and structural explorations for α-hydroxyacid oxidases reveal a 4-electron oxidative decarboxylation reaction, Yeh HW, Lin KH, Lyu SY, Li YS, Huang CM, Wang YL, Shih HW, Hsu NS, Wu CJ, Li TL
  14. Comparison of a retroviral protease crystallized as a monomer and a dimer, Stanislaw Wosicki, Miroslaw Gilski, Helena Zabranska, Iva Pichova, Mariusz Jaskolski
  15. The crystal structure of heme d1 biosynthesis-associated small c-type cytochrome NirC reveals mixed oligomeric states in crystallo, Thomas Klünemann, Steffi Henke and Wulf Blankenfeldt
  16. A Baculoviral System for the Production of Human β-Glucocerebrosidase Enables Atomic Resolution Analysis, Rhianna J. Rowland, Liang Wu, Feng Liu and Gideon J. Davies
  17. A new modulated crystal structure of ANS complex of St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell, Joanna Smietanska, Joanna Sliwiak, Miroslaw Gilski, Zbigniew Dauter, Radoslaw Strzalka, Janusz Wolny, Mariusz Jaskolski
  18. Structural evidence for mono- and di-carboxylates binding at pharmacologically relevant extracellular sites of a pentameric ligand gated ion channel, Zaineb Fourati, Ludovic Saugueta, and Marc Delarue
  19. Novel structure of the N-terminal helical domain of BibA, a Group B Streptococcus immunogenic bacterial adhesin, Kartik Manne, Debasish Chattopadhyay, Vaibhav Agarwal, Anna M. Blom, Baldeep Khare, Srinivas Chakravarthy, Chungyu Chang, Hung Ton-That and Sthanam V. L. Narayana
  20. Getting the best of ID30B for RT data collection in microchips, Jose A. Gavira, Isaac Rodriguez-Ruiz, Sergio Martinez-Rodriguez, Shibom Basu, Sébastien Teychené, Andrew A. McCarthy and Christoph Mueller-Dieckmann
  21. Structure of CYRI-B / FAM49B, a key regulator of cellular actin assembly, Elise Kaplan, Rachael Stone, Peter J. Hume, Nicholas P. Greene and Vassilis Koronakis
  22. Lattice-translocation defects in some specific crystals of the catalytic head domain of influenza neuraminidase, Linghui Li, Shuliu Dai, George F. Gao and Jiawei Wang
  23. Structure of a GH51 α-L-arabinofuranosidase from Meripilus giganteus: Conserved Substrate Recognition from Bacteria to Fungi, Nicholas G.S. McGregor, Johan P. Turkenburg, Kristian B. R. Mørkeberg Krogh, Jens Erik Nielsen, Marta Artola, Keith A. Stubbs, Herman S. Overkleeft and Gideon J. Davies
  24. Influence of the presence of the heme cofactor on the JK-loop structure in indoleamine-2,3-dioxygenase-1, Mirgaux Manon, Leherte Laurence and Wouters Johan
  25. Statistically correcting dynamical electron scattering improves refinement of protein nanocrystals, including charge refinement of coordinated metals, Thorsten B. Blum, Dominique Housset, Max T.B. Clabbers, Eric van Genderen, Maria Bacia-Verloop, Ulrich Zander, Andrew A. McCarthy, Guy Schoehn, Wai Li Ling, Jan Pieter Abrahams
  26. The substrate binding in the bile acid transporter ASBTYf of Yersinia frederiksenii, Xiaodong Wang, Ying Lyu, Yujia Ji, Ziyi Sun and Xiaoming Zhou
  27. An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter, Xiaodong Wang, Ying Lyu, Yujia Ji, Ziyi Sun and Xiaoming Zhou
  28. Structure of the human factor VIIa/soluble tissue factor with calcium, magnesium and rubidium, K. Vadivel, A. E. Schmidt, D. Cascio, K. Padmanabhan, S. Krishnaswamy, H. Brandstetter and S. P. Bajaj
  29. Structure of the unique tetrameric STENOFOLIA homeodomain bound with promoter DNA, Prabhat Kumar Pathak, Fei Zhang, Shuxia Peng, Lifang Niu, Juhi Chaturvedi, Justin Yoshida Elliott, Yan Xiang, Million Tadege, Junpeng Deng
  30. Structure of a C1/C4-oxidizing AA9 lytic polysaccharide monooxygenase from the thermophilic fungus Malbranchea cinnamomea, Scott Mazurkewich, Andrea Seveso, Silvia Hüttner, Gisela Brändén, Johan Larsbrink
  31. A GH13 α-glucosidase from Weissella cibaria uncommonly acts on short-chain maltooligosaccharides, Karan Wangpaiboon, Pasunee Laohawuttichai, Sun-Yong Kim, Tomoyuki Mori, Santhana Nakapong, Rath Pichyangkura, Piamsook Pongsawasdi, Toshio Hakoshima and Kuakarun Krusong
  32. Structural and catalytic characterization of Blastochloris viridis and Pseudomonas aeruginosa homospermidine synthases supports the essential role of cation-π interaction, F. Helfrich and Axel J. Scheidig
  33. Structural insight into DNA recognition by bacterial transcriptional regulators of the SorC/DeoR family, Marketa Soltysova, Irena Sieglova, Milan Fabry, Jirı Brynda, Jana Skerlova and Pavlına Rezacova
  34. A new inactive conformation of SARS-CoV-2 main protease, Emanuele Fornasier, Maria Ludovica Macchia, Gabriele Giachin, Alice Sosic, Matteo Pavan, Mattia Sturlese, Cristiano Salata, Stefano Moro, Barbara Gatto, Massimo Bellanda and Roberto Battistutta
  35. Crystal structure of the putative cell wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis, Onisha Patel, Rajini Brammananth, Weiwen Dai, Santosh Panjikar, Ross L. Coppel, Isabelle S. Lucet and Paul K. Crellin
  36. The X-ray crystallography phase problem solved thanks to AlphaFold and RoseTTAFold models: a case study report, Irène Barbarin-Bocahu, Marc Graille
  37. Racemic crystal structures of A-DNA duplexes, Pradeep K. Mandal, Gavin W. Collie, Brice Kauffmann and Ivan Huc
  38. Structural Visualization of Transient Interactions Between the cis-acting Acyltransferase and Acyl Carrier Protein of Salinomycin Modular Polyketide Synthase, Y. Feng, F. Zhang, S. Huang, Z. Deng, L. Bai and J. Zheng
  39. Native glycosylation and binding of the anti-depressant paroxetine in a low-resolution crystal structure of human myeloperoxidase, Lucas Krawczyk, Shubham Semwal, Jalal Soubhye, Salma Lemri Ouadriri, Martine Prévost, Pierre Van Antwerpen, Goedele Roos, & Julie Bouckaert
  40. Structural bases for the higher adherence to ACE2 conferred by the SARS-CoV-2 spike Q498Y substitution, Elena Erausquin, Fabian Glaser, Juan Fernández-Recio, Jacinto López-Sagaseta
  41. Structural basis for the transformation of traditional medicine berberine by bacterial nitroreductase, Hai-Ying Wen, Li-Bin Pan, Shu-Rong Ma, Xin-Yu Yang, Jia-Chun Hu, Hai-Fan Zhao, Zeng-Qiang Gao, Yu-Hui Dong, Jian-Dong Jiang, Yan Wang and Heng Zhang
  42. Structural and functional investigation of the human snRNP assembly factor AAR2 in complex with the PRPF8 RNaseH domain, Marco Preussner, Karine F. Santos, Jonathan Alles, Christina Heroven, Florian Heyd, Markus C. Wahl, Gert Weber
  43. Structure of a hydrophobic leucinostatin derivative determined by host lattice display., Cedric Kiss, Flavio M. Gall, Birgit Dreier, Michael Adams, Rainer Riedl, Andreas Plückthun and Peer R. E. Mittl
  44. Drosophila melanogaster Frataxin: Protein Crystal and Predicted Solution Structure with Identification of the Fe-Binding Regions, Andria V. Rodrigues, Sharon Batelu, Tiara V. Hinton, John Rotondo, Lindsey Thompson, Joseph S. Brunzelle, Timothy L. Stemmler
  45. Structures of permuted halves of a modern ribose binding protein, Florian Michel, Sooruban Shanmugaratnam, Sergio Romero-Romero, Birte Höcker
  46. Structure-function studies of a novel laccase-like multicopper oxidase from Thermothelomyces thermophila provide insights into its biological role, Christos Kosinas, Anastasia Zerva, Evangelos Topakas and Maria Dimarogona
  47. Atypical Homodimerisation Revealed by the Structure of (S)-Enantioselective Haloalkane Dehalogenase DmmarA from Mycobacterium marinum, Karolina Snajdarova, Sérgio M. Marques, Jiri Damborsky, David Bednar, Martin Marek
  48. The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: A case study on bacterial phosphotriesterase, Orly Dym, Nidhi Aggarwal, Yacov Ashani, Haim Leader, Shira Albeck, Tamar Unger, Shelly Hamer Rogotner, Israel Silman, Dan S. Tawfik and Joel L. Sussman
  49. Characterization of novel mevalonate kinases from the tardigrade Ramazzottius varieornatus and the psychrophilic archaeon Methanococcoides burtonii, Lygie Esquirol, Janet Newman, Tom Nebl, Colin Scott, Claudia Vickers, Frank Sainsbury, Thomas S. Peat
  50. Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations, Yechun Xu, Minjun Li, Harry Greenblatt, Wuyan Chen, Aviv Paz, Orly Dym, Yoav Peleg, Tiantian Chen, Xu Shen, Jianhua He, Hualiang Jiang, Israel Silman & Joel L Sussman

Acta Cryst F Acta Crystallographica Section F: Structural Biology and Crystallization Communications


  1. Structure of recombinant human carboxylesterase 1 isolated from whole cabbage looper larvae, Harry M. Greenblatt, Tamara C. Otto, Melanie G. Kirkpatrick, Elena Kovaleva, Susan Brown, George Buchman, Douglas M. Cerasoli and Joel L. Sussman
  2. Crystal structure of ADL1, a plant-specific homologue of the universal diaminopimelate amino transferase enzyme of lysine biosynthesis, Vladimir Sobolev, Marvin Edelman, Orly Dym, Tamar Unger, Shira Albeck, Menny Kirma and Gad Galili
  3. Crystal structure and kinetic analyses of a hexameric form of (S)-3-hydroxybutyryl-CoA dehydrogenase from Clostridium acetobutylicum, Mihoko Takenoya, Seiichi Taguchi and Shunsuke Yajima
  4. The structure of Mycobacterium tuberculosis HtrA reveals an auto-regulatory mechanism, Arvind Kumar Gupta, Debashree Behera and Balasubramanian Gopal
  5. An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase ligand complexes following further refinement, Renata V. Bueno, Alice Dawson and William N. Hunter
  6. Crystal structure of Type VI immunity protein Tdi1 (Atu4351) from Agrobacterium tumefaciens, Lingling Shi, Zengqiang Gao, Tianyi Zhang, Heng Zhang and Yuhui Dong
  7. Substrate analogue complex structure of Mycobacterium tuberculosis decaprenyl diphosphate synthase, Tzu-Ping Ko, Xiansha Xiao, Rey-Ting Guo, Jian-Wen Huang, Weidong Liu, Chun-Chi Chen
  8. Crystal structure of phosphoribulokinase from Synechococcus sp. strain PCC 6301, Robert Wilson, Manajit Hayer-Hartl and Andreas Bracher
  9. Functional and structural characterization of IdnL7, an adenylation enzyme involved in incednine biosynthesis, Jolanta Cieślak, Akimasa Miyanaga, Makoto Takaishi, Fumitaka Kudo, Tadashi Eguchi
  10. Phasing with calcium at home, Shuaiqi Guo, Robert Campbell, Peter L. Davies and John S. Allingham
  11. Structure of the Ebola virus nucleoprotein - RNA complex, Robert N. Kirchdoerfer, Erica Ollmann Saphire, Andrew B. Ward
  12. Novel T9 loop interaction of Filamenting Temperature-sensitive mutant Z from Mycobacterium tuberculosis, E. O. Lazo, J. Jakoncic, S. RoyChowdhury, D. Awasthi, I. Ojima
  13. Crystal Structure of Flavin Dependent Thymidylate Synthase, Thy1, from Thermus thermophilus having an Extra C Terminal Domain, A. Ogawa, G. Sampei and G. Kawai
  14. Structure of MP-4 from Mucuna pruriens at 2.22 Å resolution, Abha Jain, Amit Kumar, Meha Shikhi, Ashish Kumar, Deepak T. Nair and Dinakar M. Salunke
  15. Structural characterization of the human O-phosphoethanolamine phospho-lyase, Chiara Vettraino, Alessio Peracchi, Stefano Donini, Emilio Parisini
  16. Structure of Mycobacterium smegmatis α-maltose-1-phosphate synthase GlgM, Karl Syson, Clare E. M. Stevenson, David M. Lawson and Stephen Bornemann
  17. Crystal structure of the extracellular domain of the receptor-like kinase TMK3 from Arabidopsis thaliana, Hong Chen, Yanqiong Kong, Jia Chen, Lan Li, Xiushan Li, Feng Yu, Zhenhua Ming
  18. High-resolution structure of alcohol dehydrogenase from the bifunctional bacterial enzyme AdhE, Liyana Azmi, Eilis C. Bragginton, Ian T. Cadby, Olwyn Byron, Andrew J. Roe, Andrew L. Lovering and Mads Gabrielsen
  19. Multiple crystal forms of human MacroD2, Sarah Wazir, Mirko M. Maksimainen and Lari Lehtiö
  20. Crystallization and structure of ebselen bound to cysteine 141 of human inositol monophosphatase (IMPase)., Gareth D. Fenn, Helen Waller-Evans, John R. Atack and Benjamin D. Bax
  21. Using Yeast Surface Display to Engineer a Soluble and Crystallizable Construct of HPK1, Wai L. Lau, Bradley Pearce, Heather Malakian, Iyoncy Rodrigo, Dianlin Xie, Mian Gao, Frank Marsilio, Chiehying Chang, Max Ruzanov, Jodi K. Muckelbauer, John A. Newitt, Dasa Lipovsek and Steven Sheriff
  22. Glycogen phosphorylase revisited: extending the resolution of the R- and T-state structures of the free enzyme and in complex with allosteric activators, Demetres D. Leonidas, Spyros E. Zographos, Katerina E. Tsitsanou, Vasiliki T. Skamnaki, George Stravodimos, and Efthimios Kyriakis
  23. Complex structure of acyltransferase VinK and carrier protein VinL with a pantetheine cross-linking probe, Akimasa Miyanaga, Risako Ouchi, Fumitaka Kudo and Tadashi Eguchi
  24. Microcrystal preparation for serial femtosecond X-ray crystallography of bacterial copper amine oxidase, Takeshi Murakawa, Mamoru Suzuki, Toshi Arima, Michihiro Sugahara, Tomoyuki Tanaka, Rie Tanaka, So Iwata, Eriko Nango, Kensuke Tono, Hideyuki Hayashi, Kenji Fukui, Takato Yano, Katsuyuki Tanizawa, and Toshihide Okajima
  25. Crystal structure of a putative short-chain dehydrogenase/reductase from Paraburkholderia xenovorans, Jayson Davidson, Kyndall Nicholas, Jeremy Young, Deborah G. Conrady, Stephen Mayclin, Sandhya Subramanian, Bart L. Staker, Peter J. Myler and Oluwatoyin A. Asojo
  26. Crystal structure of betaine aldehyde dehydrogenase from Burkholderia pseudomallei, Dylan K. Beard, Sandhya Subramanian, Jan Abendroth, Thomas E. Edwards, Peter J. Myler, and Oluwatoyin A. Asojo
  27. Crystal structure of a hypothetical protein from Giardia lamblia, Dylan Beard, Seonna Bristol, Kayla Cosby, Amber Davis, Courtney Manning, Lionel Perry, Lauren Snapp, Arian Toy, Kayla Wheeler, Jeremy Young, Bart L Staker, David Dranow, Jan Abendroth, Sandhya Subramanian, Thomas E Edwards, Peter J Myler, and Oluwatoyin A. Asojo
  28. Structure and activity of a thermally stable mutant of Acanthamoeba Actophorin, Stephen Quirk and Raquel Lieberman
  29. Crystal structure determination of the halogenase CtcP from Streptomyces aureofaciens, Lijuan Yin
  30. Crystal structures of glutamyl-tRNA synthetase from Elizabethkingia anopheles and E. meningosepticum, Lauryn Brooks, Sandhya Subramanian, David M. Dranow, Stephen J. Mayclin, Peter J. Myler, and Oluwatoyin A. Asojo
  31. Bacterial Structural Genomics Target Enabled by Recently Discovered Potent Fungal ACS Inhibitor, Nicholas D. DeBouver, Madison J. Bolejack, Taiwo E. Esan, Damian J. Krysan, Timothy J. Hagen, Jan Abendroth
  32. Crystal structure of thermostable acetaldehyde dehydrogenase from the hyperthermophilic archaeon, Sulfolobus tokodaii, Shohei Mine, Makoto Nakabayashi and Kazuhiko Ishikawa
  33. Drastic alterations in the loop structure around colchicine upon complex formation with an engineered lipocalin indicate a conformational selection mechanism, Elena Jerschke, Andreas Eichinger and Arne Skerra
  34. Structural and biochemical characterization of the M405S variant of Desulfovibrio vulgaris formate dehydrogenase, Guilherme Vilela-Alves, Rita Rebelo Manuel, Neide Pedrosa, Ines A. Cardoso Pereira, Maria Joao Romao and Cristiano Mota

Angew Chem Int Ed

  1. Fine tuning of chlorophyll spectra by protein-induced ring deformation, Dominika Bednarczyk, Orly Dym, Yoav Peleg, Vadivel Prabahar, and Dror Noy

BAMBEd Biochemistry and Molecular Biology Education

  1. 3D visualization and annotation of transcription factor–DNA readout modes, Ana Carolina Dantas Machado, Skyler B. Saleebyan, Bailey T. Holmes, Maria Karelina, Julia Tam, Sharon Y. Kim, Keziah H. Kim, Iris Dror, Eran Hodis, Eric Martz, Patricia A. Compeau, Remo Rohs
  2. Phosphoinositide 3‐kinase, David Canner
  3. The large ribosomal subunit of Haloarcula marismortui, Wayne A. Decatur
  4. Ramachandran plots, Karl Oberholser
  5. HMG‐CoA reductase, David Canner
  6. Deoxyribonucleic Acid (DNA), Adithya Sagar, Karl Oberholser
  7. Bovine pancreatic ribonuclease a, R. Jeremy Johnson, Mary Andorfer, Ashton Chaffee, Melanie Clark, Nathan Clarke, Grace Douglass, Elizabeth Ellis, Emily Fischer, Carissa Fuller, Lauren Garnett, Lexi Gehring, Laurel Heckman, Daniel Kroupa, Lin Liu, Deanna Proimos, Micah Raebel, Kristyn Shaw, Michael Slack, Diana Trautmann, Ben Trefilek
  8. Acetylcholinesterase: Substrate traffic and inhibition, Mary G. Acheampong, Daviana E. Dueño, Bobby K. Glover, Alafia A. Henry, Randol Mata, Marisa L. VanBrakle, Lars F. Westblade, Joel L. Sussman, Allison L. Granberry
  9. Beta‐prime subunit of bacterial RNA polymerase, Catherine Louise Dornfeld, Mark Hoelzer, Steven Forst
  10. Tutorial: How we get the oxygen we breathe, Jaime Prilusky, Eran Hodis
  11. Ricin, Ann Taylor
  12. Coiled‐coil structure of keratins, Israel Hanukoglu, Liora Ezra
  13. Eukaryotic Protein Kinase Catalytic Domain, Alice C. Harmon
  14. Mammalian serine hydrolases, R. Jeremy Johnson, Andrew Bartels, Rachel Erkilla, Nicole Green, Steven Han Nathaniel Holt Melissa Jones Daniel Lange Kelly Maddalone Joshua Morris Ryan Mughmaw Derek O'Connor Nicole Risselmann Carter Sharp Dominique Stephens Audrey Wright Erica Yothment Gregory Zemtsov
  15. Rossmann fold: A beta-alpha-beta fold at dinucleotide binding sites, Israel Hanukoglu
  16. G‐protein coupled receptors, R. Jeremy Johnson, Jacob Applegarth Steven Bennett Sydney Caskey Connor Coatney Kurt Corsbie Allison Cotter Daniel Cotter Alexis Coulis Heather Hansen Whitney Hart Cutter Koehler Andrew Koelper Stephanie Kuhlman Chandler Mitchell Blake Moskal Olivia Murfield Allie Paton Daniel Schemenauer Brittany Stankavich Clayton Taylor Brent Waibel L. Dean Williams
  17. A practical guide to teaching with Proteopedia, Claudia Castro, R. Jeremy Johnson, Bruno Kieffer, John A. Means, Ann Taylor, Jason Telford, Lynmarie K. Thompson, Joel L. Sussman, Jaime Prilusky, Karsten Theis

BMC Bioorganic & Medicinal Chemistry

  1. Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits, Chandrika B-Rao, Asha Kulkarni-Almeida, Kamlesh V. Katkar, Smriti Khanna, Usha Ghosh, Ashish Keche, Pranay Shah, Ankita Srivastava, Vaidehi Korde, Kumar V. S. Nemmani, Nitin J. Deshmukh, Amol Dixit, Manoja K. Brahma, Umakant Bahirat, Lalit Doshi, Rajiv Sharma, H. Sivaramakrishnan

CHEMBIOINT Chemico-Biological Interactions

  1. The four-helix bundle in cholinesterase dimers: structural and energetic determinants of stability, Dana A. Novichkova, Sofya V. Lushchekina, Orly Dym, Patrick Masson, Israel Silman and Joel L. Sussman
  2. Molecular Dynamics Simulations of the Interaction of Mouse and Torpedo Acetylcholinesterase with Covalent Inhibitors Explain Their Differential Reactivity: Implications for Drug Design, Nellore Bhanu Chandar, Irena Efremenko, Israel Silman, Jan M. L. Martin, and Joel L. Sussman



  1. Structural linkage between ligand discrimination and receptor activation by type I interferons, Christoph Thomas, Ignacio Moraga, Doron Levin, Peter O. Krutzik, Yulia Podoplelova, Angelica Trejo, Choongho Lee, Ganit Yarden, Susan E. Vleck, Jeffrey S. Glenn, Garry P. Nolan, Jacob Piehler, Gideon Schreiber, K. Christopher Garcia

FEBS Journal


  1. Flexible regions govern promiscuous binding of IL-24 to receptors IL-20R1 and IL-22R1, Jiří Zahradník, Lucie Kolářová, Yoav Peleg, Petr Kolenko, Silvie Svidenská, Tatsiana Charnavets, Tamar Unger, Joel L. Sussman, and Bohdan Schneider

FEBS Open Bio


  1. Crystal structure of the essential biotin-dependent carboxylase AccA3 from Mycobacterium tuberculosis, Matthew Bennett, Martin Högbom
  2. Structural evidence for Arabidopsis glutathione transferase AtGSTF2 functioning as a transporter of small organic ligands, Laziana Ahmad, Elizabeth L. Rylott, Neil C. Bruce, Robert Edwards and Gideon Grogan

FLS Frontiers in Life Science


  1. Crystal structure of porcine pancreatic phospholipase A2 in complex with 2-methoxycyclohexa-2-5-diene-1,4-dione, K. V. Dileep, I. Tintu, P. K. Mandal, P. Karthe, M. Haridas and C. Sadasivan



  1. A DNA Structural Alphabet Distinguishes Structural Features of DNA Bound to Regulatory Proteins and in the Nucleosome Core Particle, Bohdan Schneider, Paulina Bozikova, Petr Cech, Daniel Svozil and Jiri Cerny



  1. A cytosine modification mechanism revealed by the ternary complex structure of deoxycytidylate hydroxymethylase from bacteriophage T4 with its cofactor and substrate, Si Hoon Park, Se Won Suh and Hyun Hyu Song
  2. Structure of mammalian plasma fetuin-B and its mechanism of selective metallopeptidase inhibition, Anna Cuppari, Hagen Körschgen, Dirk Fahrenkamp, Carlo Schmitz, Tibisay Guevara, Konstantin Karmilin, Michael Kuske, Mario Olf, Eileen Dietzel, Irene Yiallouros, Daniele de Sanctis, Theodoros Goulas, Ralf Weiskirchen, Willi Jahnen-Dechent, Julia Floehr, Walter Stöcker, Luca Jovine and F. Xavier Gomis-Rüth
  3. Determination of the Molecular Basis for Coprogen Import by Gram Negative Bacteria, Rhys Grinter and Trevor Lithgow
  4. The structural characterisation of a glucosylglycerate hydrolase provides insights into the molecular mechanism of mycobacterial recovery from nitrogen starvation, Tatiana Barros Cereija, Susana Alarico, Eva C. Lourenço, José António Manso, M. Rita Ventura, Nuno Empadinhas, Sandra Macedo-Ribeiro and Pedro José Barbosa Pereira
  5. Room-temperature photo-induced martensitic transformation in a protein crystal, Steven Dajnowicz, Patricia S. Langan, Kevin L. Weiss, Ilia N. Ivanov, and Andrey Kovalevsky
  6. Structural insights into conformational switching in latency-associated peptide between TGFβ-1 bound and unbound states, Timothy R. Stachowski, Mary E. Snell, and Edward H. Snell
  7. Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals, Alexander M. Wolff, Iris D. Young, Raymond G. Sierra, Aaron S. Brewster, Michael W. Martynowycz, Eriko Nango, Michihiro Sugahara, Takanori Nakane, Kazutaka Ito, Andrew Aquila, Asmit Bhowmik, Justin T. Biel, Sergio Carbajo, Aina E. Cohen, Saul Cortez, Ana Gonzalez, Tomoya Hino, Dohyun Im, Jake D. Koralek, Minoru Kubo, Tomas S. Lazarou, Takashi Nomura, Shigeki Owada, Avi J. Samelson, Tomoyuki Tanaka, Rie Tanaka, Erin M. Thompson, Henry van den Bedem, Rahel A. Woldeyes, Fumiaki Yumoto, Wei Zhao, Kensuke Tono, Sébastien Boutet, So Iwata, Tamir Gonen, Nicholas K. Sauter, James S. Fraser, Michael C. Thompson
  8. Structure of the MICU1-MICU2 heterodimer provides insights into the gatekeeping threshold shift, Jongseo Park, Youngjin Lee, Taein Park, Jung Youn Kang, Sang A. Mun, Minwoo Jin, Jihyeong Yang and Soo Hyun Eom
  9. Structural Definition of Polyspecific Compensatory Ligand Recognition by P-glycoprotein, Christina A. Le, Daniel S. Harvey and Stephen G. Aller
  10. Structural insights into the effect of active site mutation on carbonic anhydrase catalytic mechanism, Jin Kyun Kim, Cheol Lee, Seon Woo Lim, Jacob T. Andring, Aniruddha Adhikari, Robert McKenna and Chae Un Kim
  11. X-ray crystallography studies of RoAb13 bound to PIYDIN, a part of the CCR5 N-terminal domain, Lata Govada, Emmanuel Saridakis, Sean C. Kassen, Ahmad Bin-Ramzi, Rhodri Marc Morgan, Benjamin Chain, John R. Helliwell and Naomi E. Chayen
  12. Observation of Substrate Diffusion and Ligand Binding in Enzyme Crystals using High Repetition Rate Mix-and-Inject Serial Crystallography, Suraj Pandey, George Calvey, Andrea M. Katz, Tek Narsingh Malla, Faisal H. M. Koua, Jose M. Martin-Garcia, Ishwor Poudyal, Jay-How Yang, Mohammad Vakili, Oleksandr Yefanov, Kara A. Zielinski, Saša Bajt, Salah Awel, Katerina Dörner, Matthias Frank, Luca Gelisio, Rebecca Jernigan, Henry Kirkwood, Marco Kloos, Jayanath Koliyadu, Valerio Mariani, Mitchell D. Miller, Grant Mills, Garrett Nelson, Jose L. Olmos Jr., Alireza Sadri, Tokushi Sato, Alexandra Tolstikova, Weijun Xu, Abbas Ourmazd, John H. C. Spence, Peter Schwander, Anton Barty, Henry N. Chapman, Petra Fromme, Adrian P. Mancuso, George N. Phillips Jr., Richard Bean, Lois Pollack, Marius Schmidt
  13. Crystal structures of PigF, an O-methyltransferase involved in prodigiosin-synthetic pathway, reveal an induce-fit substrates recognition mechanism, Shenshen Qiu, Dongqing Xu, Mengxue Xu, Huan Zhou, Ning Sun, Li Zhang, Mengmeng Zhao, Jianhua He, Tingting Ran, Bo Sun and Weiwu Wang
  14. Organism Specific Differences in Binding of Ketoprofen to Serum Albumin, Mateusz P. Czub, Alan J. Stewart, Ivan G. Shabalin, and Wladek Minor
  15. The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro), Ali Ebrahim, Blake T. Riley, Desigan Kumaran, Babak Andi, Martin R. Fuchs, Sean McSweeneyd, and Daniel A. Keedy
  16. The ABC Toxin Complex from Yersinia entomophaga Can Package a Cytotoxin Expressed from an “Orphan” Genetic Locus: the Structures of Both the RHS Shell and its Cargo., Jason N. Busby, Sarah Trevelyan, Cassandra L. Pegg, Edward D. Kerr, Benjamin L. Schulz, Irene Chassagnon, Michael J. Landsberg, Mitchell K. Weston, Mark R. H. Hurst, and J. Shaun Lott

JBIC Journal of Biological Inorganic Chemistry


  1. Crystal structure of the zinc, cobalt and iron containing adenylate kinase from Desulfovibrio gigas: a novel metal containing adenylate kinase from Gram-negative bacteria, A. Mukhopadhyay, A.V. Kladova, S.A. Bursakov, O. Yu. Gavel, J.J. Calvete, V.L. Shnyrov, I. Moura, J.J.G. Moura, M.J. Romão, J. Trincão
  2. Structure of Anticancer Ruthenium Half-Sandwich Complex Bound to Glycogen Synthase Kinase 3ß, G. Atilla-Gocumen, L. Di Costanzo, E. Meggers
  3. Structural characterization of human S100A16, a low-affinity calcium binder, Elena Babini • Ivano Bertini • Valentina Borsi • Vito Calderone • Xiaoyu Hu • Claudio Luchinat • Giacomo Parigi
  4. Bacterial ferrochelatase turns human: Tyr13 determines the apparent metal specificity of Bacillus subtilis ferrochelatase, Mattias D. Hansson • Tobias Karlberg • Christopher A. G. So ̈derberg • Sreekanth Rajan • Martin J. Warren • Salam Al-Karadaghi • Stephen E. J. Rigby • Mats Hansson
  5. A Hyperactive Cobalt-Substituted Extradiol-Cleaving Catechol Dioxygenase, Andrew J. Fielding, Elena G. Kovaleva, Erik R. Farquhar, John D. Lipscomb and Lawrence Que
  6. Sco Proteins are Involved in Electron Transfer Processes, Lucia Banci, Ivano Bertini, Simone Ciofi-Baffoni, Tatiana Kozyreva, Mirko Mori and Shenlin Wang
  7. Structural and kinetic studies of imidazole binding to two members of the cytochrome c6 family reveal an important role for a conserved heme pocket residue, Badri S. Rajagopal, Michael T. Wilson, Derek S. Bendall, Christopher J. Howe and Jonathan A.R. Worrall
  8. A hydrogen-bonding network formed by the B10-E7-E11 residues of a truncated hemoglobin from Tetrahymena pyriformis is critical for stability of bound oxygen and nitric oxide detoxification, Jotaro Igarashi, Kazuo Kobayashi and Ariki Matsuoka
  9. Protein and metal cluster structure of the wheat metallothionein domain γ-Ec-1. The second part of the puzzle., Jens Loebus, Estevão A. Peroza, Nancy Blüthgen, Thomas Fox, Wolfram Meyer Klaucke, Oliver Zerbe and Eva Freisinger
  10. Crystal structures of the all cysteinyl coordinated D14C variant of Pyrococcus furiosus ferredoxin: [4Fe-4S] <-> [3Fe-4S] cluster conversion, Monika Nøhr Løvgreen, Maja Martic, Michael S. Windahl, Hans E. M. Christensen and Pernille Harris
  11. A Cryo-Crystallographic Time Course for Peroxide Reduction by Rubrerythrin from Pyrococcus furiosus, Bret Dillard, Jonathan Demick, Michael Adams and William Lanzilotta
  12. ISC-like [2Fe-2S] ferredoxin (FdxB) dimer from Pseudomonas putida JCM 20004: Structural and electron nuclear double resonance characterization, Toshio Iwasaki, Reinhard Kappl, Gerhard Bracic, Nobutaka Shimizu, Daijiro Ohmori and Takashi Kumasaka
  13. N-Butylisocyanide Oxidation at the [NiFe4S4OHx]-cluster of CO Dehydrogenase, Jae-Hun Jeoung and Holger Dobbek
  14. Multifaceted SlyD from Helicobacter pylori: implication in [NiFe] hydrogenase maturation, Tianfan Cheng, Hongyan Li, Wei Xia and Hongzhe Sun
  15. Potent Inhibition of Dinuclear Zinc(II) Peptidase, an Aminopeptidase from Aeromonas proteolytica, by 8-Quinolinol Derivatives: Inhibitor Design Based on Zn2+ Fluorophores, Kinetic, and X-ray Crystallographic Study, Kengo Hanaya, Miho Suetsugu, Shinya Saijo, Ichiro Yamato, and Shin Aoki
  16. Laue Crystal Structure of Shewanella oneidensis Cytochrome c Nitrite Reductase from a High-yield Expression System, Matthew Youngblut, Evan T. Judd, Vukica Srajer, Bilal Sayyed, Tyler Goelzer, Sean J. Elliott, Marius Schmidt and A. Andrew Pacheco
  17. Peptidylglycine α-Hydroxylating Monooxygenase (PHM)-coordination of peroxide to CuM center. Structural and computational study, Katarzyna Rudzka, Diego M. Moreno, Betty Eipper, Richard Mains, Dario A. Estrin and L. Mario Amzel,
  18. Solution structure and dynamics of human S100A14, Ivano Bertini, Valentina Borsi, Linda Cerofolini, Soumyasri Das Gupta, Marco Fragai and Claudio Luchinat
  19. Heterometallic [AgFe3S4] ferredoxin variants – synthesis, characterization and the first crystal structure of an engineered heterometallic iron-sulfur protein, Maja Martic, Ida Noémi Jakab-Simon, Lærke Tvedebrink Haahr, Wilfred Raymond Hagen and Hans Erik Mølager Christensen
  20. The crystal structure of Sporosarcina pasteurii urease in a complex with citrate provides new hints for inhibitor design, Stefano Benini, Paulina Kosikowska, Michele Cianci, Luca Mazzei, Antonio Gonzalez Vara, Łukasz Berlicki, and Stefano Ciurli
  21. The mechanism of copper uptake by tyrosinase from Bacillus megaterium, Margarita Kanteev, Mor Goldfeder, Michał Chojnacki, Noam Adir, and Ayelet Fishman
  22. The crystal structure of an extracellular catechol oxidase from the ascomycete fungus Aspergillus oryzae, Nina Hakulinen, Chiara Gasparetti, Heidi Kaljunen, Kristiina Kruus, and Juha Rouvinen
  23. Selectivity of Ni(II) and Zn(II) binding to Sporosarcina pasteurii UreE, a metallo-chaperone in the urease assembly: a calorimetric and crystallographic study, Barbara Zambelli, Katarzyna Banaszak, Anna Merloni, Agnieszka Kiliszek, Wojciech Rypniewski, Stefano Luciano Ciurli
  24. Solution structure and metal ion binding sites of the human CPEB3 ribozyme's P4 domain, Miriam Skilandat, Magdalena Rowinska-Zyrek and Roland K. O. Sigel
  25. Synthesis, characterization and binding properties towards CT-DNA and Lipoxygenase, of mixed ligand silver(I) complexes with 2-mercapto-thiazole and its derivatives and triphenylphosphine., L. Kyros, C.N. Banti, N. Kourkoumelis, M. Kubicki, I. Sainis and S.K. Hadjikakou
  26. Fluoride inhibition of Sporosarcina pasteurii urease: structure and thermodynamics, Stefano Benini, Michele Cianci, Luca Mazzei and Stefano Ciurli
  27. Aromatic aldehydes at the active site of Aldehyde Oxidoreductase from Desulfovibrio gigas: Reactivity and Molecular Details of the Enzyme-Substrate and Enzyme-Product Interactions, Correia HD, Marangon J, Brondino CD, Moura JJ, Romao MJ, Gonzalez PJ, Santos-Silva T
  28. Crystallographic studies of [NiFe]-hydrogenase mutants: towards consensus structures for the elusive unready oxidized states, Anne Volbeda, Lydie Martin, Elodie Barbier, Oscar Gutierrez-Sanz, Antonio L. De Lacey, Pierre-Pol Liebgott, Sebastien Dementin, Marc Rousset, Juan Fontecilla-Camps
  29. High-resolution crystal structure of Z-DNA in complex with Cr3+ cations, Pawel Drozdzal, Miroslaw Gilski, Ryszard Kierzek, Lechoslaw Lomozik, Mariusz Jaskolski
  30. Structural Characterization of Metal Binding to a Cold-adapted Frataxin, Martín E. Noguera, Ernesto A. Roman, Juan B. Rigal, Alexandra Cousido-Siah, André Mitschler, Alberto Podjarny, and Javier Santos
  31. Conformational control of the binding of diatomic gases to cytochrome c’, Andreea Manole, Demet Kekilli, Dimitri A. Svistunenko, Michael T. Wilson, Paul S. Dobbin, Michael A. Hough
  32. Analyzing the Catalytic Role of Active Site Residues in the Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1, Salette Martinez, Rui Wu, Karoline Krzywda, Veronika Opalka, Hei Chan, Dali Liu, and Richard C. Holz
  33. Structural characterization of zinc-bound Zmp1, a zinc-dependent metalloprotease secreted by Clostridium difficile, Jeffrey T. Rubino, Manuele Martinelli, Francesca Cantini, Andrea Castagnetti, Rosanna Leuzzi, Lucia Banci and Maria Scarselli

JBSD Journal of Biomolecular Structure and Dynamics


  1. An Insight to the Dynamics of Conserved Water Mediated Salt Bridge Interaction and Inter-Domain Recognition in hIMPDH Isoforms, Hridoy R Bairagya and Bishnu P Mukhopadhyay
  2. Elucidation by NMR solution of neurotensin in Small Unilamellar Vesicle environment: molecular surveys for neurotensin receptor recognition, Grégory Da Costa, Arnaud Bondon, Olivier Delalande, Liza Mouret, Jean-Pierre Monti
  3. Gating and conduction of nano-channel forming proteins, a computational approach, A.B. Besya, H. Mobasheri, M.R. Ejtehadi
  4. Dominant-negative Effects in Prion Diseases: Insights from Molecular Dynamics Simulations on Mouse Prion Protein Chimeras, Xiaojing Cong, Salvatore Bongarzone, Gabriele Giachin, Giulia Rossetti, Paolo Carloni, Giuseppe Legname
  5. Influence of divalent magnesium ion on DNA: molecular dynamics simulation studies, Sanchita Mukherjee and Dhananjay Bhattacharyya
  6. Evidence-based docking of the urease activation complex, Rodrigo Ligabue-Braun, Rafael Real-Guerra, Célia Regina Carlini, Hugo Verli
  7. Protein flexibility and conformational states of Leishmania antigen eIF-4A: Identification of a novel plausible protein adjuvant using comparative genomics and molecular modeling, Ning-Ning Wei, Adel Hamza, Ce Hao, Trudy Johnson-Scalise, Zhilong Xiu, Frederick Naftolin, Chang-Guo Zhan
  8. Docking and molecular dynamics studies of peptide inhibitors of ornithine decarboxylase: a rate-limiting enzyme for the metabolism of Fusarium solani, Sanchita, Rashi Chauhan, Garima Soni, Babu Sudhamalla, Ashok Sharma
  9. Carbon monoxide binding to the heme group at the dimeric interface modulates structure and copper accessibility in the Cu,Zn superoxide dismutase from Haemophilus ducreyi: in silico and in vitro evidences, Giovanni Chillemi, Serena De Santis, Mattia Falconi, Giordano Mancini, Valentina Migliorati, Andrea Battistoni, Francesca Pacello, Alessandro Desideri, Paola D’Angelo
  10. Para-(benzoyl)-phenylalanine as a potential inhibitor against LpxC of Leptospira spp.: Homology modeling, docking and molecular dynamics study, Dibyabhaba Pradhan, Vani Priyadarshini, Manne Munikumar, Sandeep Swargam, Amineni Umamaheswari & Aparna Bitla
  11. Drug resistance mechanism of PncA in Mycobacterium Tuberculosis, Vidya Rajendran and Rao Sethumadhavan
  12. Analysis of Delta–Notch interaction by molecular modeling and molecular dynamic simulation studies, Riddhi Majumder, Sujata Roy, Ashoke Ranjan Thakur
  13. Mechanism of BAG1 repair on Parkinson’s disease-linked DJ1 mutation, Calvin Yu-Chian Chen
  14. Traditional Chinese medicine as dual guardians against hypertension and cancer?, Weng Ieong Tou, Calvin Yu-Chian Chen
  15. The molecular origin of the MMR-dependent apoptosis pathway from dynamics analysis of MutSα-DNA complexes, Lacramioara Negureanu, Freddie R. Salsbury
  16. The extracellular subunit interface of the 5-HT3 receptors: a computational alanine scanning mutagenesis study, Francesca De Rienzo, Arménio J. Moura Barbosa, Marta A.S. Perez, Pedro A. Fernandes, Maria J. Ramos, Maria Cristina Menziani
  17. DNA Conformation and Energy in Nucleosome Core: A Theoretical Approach, Davood Norouzi and Farshid Mohammad-Rafiee
  18. Molecular modeling study for conformational changes of Sirtuin 2 due to substrate and inhibitor binding, Sugunadevi Sakkiah, Meganathan Chandrasekaran, Yuno Lee, Songmi Kim, Keun Woo Lee
  19. Crystal structure of the CN-hydrolase SA0302 from the pathogenic bacterium Staphylococcus aureus belonging to the Nit and NitFhit Branch of the nitrilase superfamily, Roni D. Gordon, Wei Qiu, Vladimir Romanov, Kim Lam, Maria Soloveychik, Diana Benetteraj, Kevin P. Battaile, Yuri N. Chirgadze, Emil F. Pai, and Nickolay Y. Chirgadze
  20. Insight into TPMT*23 Mutation Mis-folding Using Molecular Dynamics Simulation and Protein Structure Analysis, Sofiene Larif, Chaker Ben Salem, Zohra Soua, Houssem Hmouda, Kamel Bouraoui
  21. Identification of structural motifs in the E2 glycoprotein of Chikungunya involved in virus - host interaction, J. Asnet Mary, R. Paramasivan, B.K. Tyagi, Surender Mohan and R. Shenbagarathai
  22. Molecular dynamics simulations of the thermal stability of tteRBP and ecRBP, Xian-li Feng, Xi Zhao, Hui Yu, Tie-dong Sun, Xu-ri Huang
  23. Molecular Dynamics Simulation to Investigate the Impact of Disulfide Bond Formation on Conformational Stability of Chicken Cystatin I66Q Mutant, Jianwei He, Linan Xu, Zhiyuan Zou, Nobuhiro Ueyama, Hui Li, Akio Kato, Gary W. Jones, Youtao Song
  24. Insights into the drug resistance induced by the BaDHPS mutations: molecular dynamic simulations and MM/GBSA studies, Wen-Ting Chu, Ji-Long Zhang, Qing-Chuan Zheng, Lin Chen, Qiao Xue, and Hong-Xing Zhang
  25. Remarkable Disparity in Mechanical Response among the Extracellular Domains of Type I and II Cadherins, Liu Ruchuan, Fei Wu and Jean Paul Thiery
  26. Investigation on the Site-Selective Binding of Bovine Serum Albumin by Erlotinib Hydrochloride, Yan Liu, Mingmao Chen, Zhipu Luo, Jingjing Lin, Ling Song
  27. Interhelical loops within the bHLH domain are determinant in maintaining TWIST1-DNA complexes, Charlotte Bouard, Raphael Terreux, Jennifer Hope, Julie Anne Chemelle, Alain Puisieux, Stéphane Ansieau, Lea Payen
  28. Investigation of Silent Information Regulator 1 (Sirt1) Agonists from Traditional Chinese Medicine, Kuan-Chung Chen, Yi-Ru Jian, Mao-Feng Sun, Tung-Ti Chang, Cheng-Chun Lee & Calvin Yu-Chian Chen
  29. Han ethnicity-specific type 2 diabetic treatment from traditional Chinese medicine?, Kuan-Chung Chen, Su-Sen Chang, Fuu-Jen Tsai, Calvin Yu-Chian Chen
  30. Conformational dynamics of full-length inducible human Hsp70 derived from microsecond molecular dynamics simulations in explicit solvent, Adrien Nicolaï, Patrice Delarue and Patrick Senet
  31. Non-specificity and synergy at the binding site of the carboplatin-induced DNA adduct via molecular dynamics simulations of the MutSα-DNA recognition complex, Lacramioara Negureanu & Freddie Salsbury, Jr
  32. Cooperative Stabilization of Zn2+: DNA Complexes Through Netropsin Binding in the Minor Groove of FdU-Substituted DNA, Supratim Ghosh, Freddie R. Salsbury Jr., David A. Horita and William H. Gmeiner
  33. Probing the Structure of Mycobacterium tuberculosis MbtA: Model Validation Using Molecular Dynamics Simulations and Docking Studies, Lakshmi Maganti, Open Source Drug Discovery Consortium & Nanda Ghoshal
  34. Systematic investigation of predicted effect of nonsynonymous SNPs in human prion protein gene: A molecular modeling and molecular dynamics study, Samad Jahandideha & Degui Zhia
  35. A Possible Strategy against Head and Neck Cancer: In Silico. Investigation of Three-in-One inhibitors, Yung-An Tsou, Kuan-Chung Chen, Su-Sen Chang, Yeong-Ray Wen, Calvin Yu-Chian Chen
  36. Structural Insights into the South African HIV-1 Subtype C Protease: Impact of hinge region dynamics and flap flexibility in drug resistance, Previn Naicker, Ikechukwu Achilonu, Sylvia Fanucchi, Manuel Fernandes, Mahmoud A.A. Ibrahim, Heini W. Dirr, Mahmoud E.S. Soliman, and Yasien Sayed
  37. Interaction of Piscidin-1 with Zwitterionic Versus Anionic Membranes: a Comparative Molecular Dynamics Study, Arezoo Rahmanpour; Mohammad Mehdi Ghahremanpour; Faramarz Mehrnejad, Majid Erfani Moghaddam
  38. Memory-Enhancement by Traditional Chinese Medicine?, I-Chi Hung, Su-sen Chang, Pei-Chun, Chang, Cheng-Chun Lee, Calvin Yu-Chian Chen
  39. The remarkable efficiency of a Pin-II proteinase inhibitor sans two conserved disulfide bonds is due to enhanced flexibility and hydrogen-bond density in the reactive loop, Rakesh S. Joshi, Manasi Mishra, Vaijayanti A. Tamhane, Anirban Ghosh, Uddhavesh Sonavane, C. G. Suresh, Rajendra Joshi, Vidya S. Gupta and Ashok P. Giri
  40. Traditional Chinese medicine application in HIV: An in silico study, Hung-Jin Huanga, Yi-Ru Jianb, Calvin Yu-Chian Chen
  41. Molecular Mechanism of HIV-1 gp120 Mutations That Reduce CD4 Binding Affinity, Kristin Kassler and Heinrich Sticht

JMB Journal of Molecular Biology

  1. Cyt1Aa Toxin: High Resolution Structure Reveals Implications for its Membrane-Perforating Function, Cohen S, Albeck S, Ben-Dov E, Cahan R, Firer M, Zaritsky A, Dym O.
  2. Catalytic versatility and backups in enzyme active sites: The case of serum paraoxanase 1, Moshe Ben-David, Mikael Elias, Jean-Jacques Filippi, Elisabet Dunach, Israel Silman, Joel Sussman and Dan Tawfik, PhD
  3. Catalytic metal ion rearrangements underline promiscuity and evolvability of a metalloenzyme, Moshe Ben-­David, Grzegorz Wieczorek, Mikael Elias, Israel Silman, Joel L. Sussman and Dan S. Tawfik

JMedChem Journal of Medicinal Chemistry

  1. Structure of estradiol metal chelate and estrogen receptor complex: The basis for designing a new class of SERMs, Min-Jun Li, Harry M. Greenblatt, Orly Dym, Shira Albeck, Adi Pais, Chidambaram Gunanathan, David Milstein, Hadassa Degani, and Joel L. Sussman

JSB Journal of Structural Biology

  1. Structural and functional insights into a dodecameric molecular machine – The RuvBL1/RuvBL2 complex, Sabine Gorynia, Tiago M. Bandeiras, Filipa G. Pinho, Colin E. McVey, Clemens Vonrhein, Adam Round, Dmitri I. Svergun, Peter Donner, Pedro M. Matias and Maria Arménia Carrondo

MicroPubl Biol '

  1. Biochemical and structural characterization of the flavodoxin-like domain of the Schizosaccharomyces japonicus putative tRNAPhe 4-demethylwyosine synthase TYW1 in complex with FMN, Ljiljana Sjekloća, Adrian R. Ferré-D’Amaré
  2. Gossypium hirsutum gene of unknown function, Gohir.A02G044702.1, encodes a potential B3 Transcription Factor of the REM subfamily, Michael Allen, Amanda M. Hulse-Kemp, Amanda R. Storm
  3. The SSU Processome Component Utp25p is a Pseudohelicase, Rafe Helwer and J. Michael Charette
  4. Gossypium hirsutum gene Gohir.A03G007700.1 encodes a potential VAN3-binding protein with a phosphoinositide-binding site, Emma R. Smith, Lauryn R. Caulley, Amanda M. Hulse-Kemp, Amanda R Storm, Angela K. Stoeckman
  5. Gossypium hirsutum gene of unknown function, Gohir.A02G039501.1, encodes a potential DNA-binding ALOG protein involved in gene regulation, Jonathan Zirkel, Amanda M. Hulse-Kemp, Amanda R. Storm
  6. Quaternary structure analysis of IRE1, Samirul Bashir, Debnath Pal, Ozaira Qadri, Mariam Banday, and Khalid Majid Fazili
  7. Gossypium hirsutum gene of unknown function Gohir.A03G0737001 encodes a potential Chaperone-like Protein of protochlorophyllide oxidoreductase (CPP1), Alana N. Osborne, Andrew Osagiede, Amanda R. Storm, Amanda M. Hulse-Kemp, Angela K. Stoeckman
  8. Gossypium hirsutum gene of unknown function Gohir.A02G131900 encodes a potential plant-specific, dual-domain exo-1,3-β-glucosidase, Gillian Hernandez, Amanda M Hulse-Kemp, and Amanda R Storm

Molecular Cell


  1. Automated computational design of human enzymes for high bacterial expression and stability, Adi Goldenzweig, Moshe Goldsmith, Shannon E Hill, Or Gertman, Paola Laurino, Yacov Ashani, Orly Dym, Tamar Unger, Shira Albeck, Jaime Prilusky, Raquel L Lieberman, Amir Aharoni, Israel Silman, Joel L Sussman, Dan S Tawfik and Sarel J Fleishman
  2. Automated design of efficient and functionally diverse enzyme repertoires, Olga Khersonsky, Rosalie Lipsh, Ziv Avizemer, Yacov Ashani, Moshe Goldsmith, Haim Leader, Orly Dym, Shelly Rogotner, Devin L. Trudeau, Jaime Prilusky, Pep Amengual-Rigo, Victor Guallar, Dan S. Tawfik, and Sarel J. Fleishman


  1. Slow-binding inhibitors of acetylcholinesterase of medical interest, Sofya V. Lushchekina and Patrick Masson
  2. Computational Studies on Cholinesterases: Strengthening our Understanding of the Integration of Structure, Dynamics and Function, Joel L. Sussman and Israel Silman



  1. Antiviral Activity of 3(2H)- and 6-Chloro-3(2H)-Isoflavenes against Highly Diverged, Neurovirulent Vaccine-Derived, Type2 Poliovirus Sewage Isolates, Lester M. Shulman, Danit Sofer, Yossi Manor, Ella Mendelson, Jean Balanant, Anna Laura Salvati, Francis Delpeyroux, Lucia Fiore
  2. Structural Basis of Enzymatic Activity for the Ferulic Acid Decarboxylase (FADase) from Enterobacter sp. Px6-4, Wen Gu, Jinkui Yang, Zhiyong Lou, Lianming Liang, Yuna Sun, Jingwen Huang, Xuemei Li, Yi Cao, Zhaohui Meng, Ke-Qin Zhang

PMC Perspectives in Medicinal Chemistry


  1. Stereochemical Basis for a Unified Structure Activity Theory of Aromatic and Heterocyclic Rings in Selected Opioids and Opioid Peptides, Joel S. Goldberg

Protein Science


  1. Structural and functional characterization of the interaction of the photosensitizing probe methylene blue with Torpedo californica acetylcholinesterase, Aviv Paz, Esther Roth, Yacov Ashani, Yechun Xu, Valery L. Shnyrov, Joel L. Sussman, Israel Silman, and Lev Weiner
  2. The Impact of Crystallization Conditions on Structure-Based Drug Design: a Case Study on the Methylene Blue/Acetylcholinesterase Complex, Orly Dym, Wanling Song, Clifford Felder, Esther Roth, Valery Shnyrov, Yacov, Ashani, Yechun Xu, Robbie P. Joosten, Lev Weiner, Joel L. Sussman, and Israel Silman
  3. Torpedo californica acetylcholinesterase is stabilized by binding of a divalent metal ion to a novel and versatile 4D motif, Israel Silman, Valery L. Shnyrov, Yacov Ashani, Esther Roth, Anne Nicolas, Joel L Sussman, and Lev Weiner



  1. Protein Stability and in Vivo Concentration of Missense Mutations in Phenylalanine Hydroxylase, Zhen Shi, Jenn Sellers, and John Moult
  2. Do ‘Newly Born’ Orphan Proteins Resemble ‘Never Born’ Proteins? A Study Using Three Deep Learning Algorithms, Jing Liu, Rongqing Yuan, Wei Shao, Jitong Wang, Israel Silman and Joel Sussman


  1. Structural basis of transcription activation, Yu Feng, Yu Zhang, Richard H. Ebright



  1. Promiscuous Protein Binding as a Function of Protein Stability, Ruth Cohen-Khait, Orly Dym, Shelly Hamer-Rogotner and Gideon Schreiber

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