5oio: Difference between revisions

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'''Unreleased structure'''


The entry 5oio is ON HOLD  until Paper Publication
==InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine==
<StructureSection load='5oio' size='340' side='right' caption='[[5oio]], [[Resolution|resolution]] 2.74&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[5oio]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OIO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5OIO FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9VT:5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine'>9VT</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.9 1.3.1.9] </span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5oio FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5oio OCA], [http://pdbe.org/5oio PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5oio RCSB], [http://www.ebi.ac.uk/pdbsum/5oio PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5oio ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Our findings reported herein, provide support for the benefits of including functional group complexity (FGC) within fragments when screening against protein targets such as Mycobacterium tuberculosis InhA. We show that InhA fragment actives with FGC maintained their binding pose during elaboration. Furthermore, weak fragment hits with functional group handles also allowed for facile fragment elaboration to afford novel and potent InhA inhibitors with good ligand efficiency metrics for optimization.


Authors: Convery, M.A.
Screening of a novel fragment library with functional complexity against Mycobacterium tuberculosis InhA.,Prati F, Zuccotto F, Fletcher D, Convery MA, Fernandez-Menendez R, Bates R, Encinas L, Zeng J, Chung CW, De Dios Anton P, Mendoza-Losana A, Mackenzie C, Green SR, Huggett M, Barros D, Wyatt PG, Ray PC ChemMedChem. 2018 Feb 5. doi: 10.1002/cmdc.201700774. PMID:29399991<ref>PMID:29399991</ref>


Description: InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
[[Category: Convery, M.A]]
<div class="pdbe-citations 5oio" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Convery, M A]]
[[Category: Complex]]
[[Category: Fragment based drug discovery]]
[[Category: Inhibitor]]
[[Category: Oxidoreductase]]
[[Category: Tuberculosis]]
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