8f0f: Difference between revisions
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New page: '''Unreleased structure''' The entry 8f0f is ON HOLD until Paper Publication Authors: Wang, Y.-F., Agniswamy, J., Ghosh, A.K., Weber, I.T. Description: HIV-1 wild type protease with GR... |
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==HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group== | |||
<StructureSection load='8f0f' size='340' side='right'caption='[[8f0f]], [[Resolution|resolution]] 1.29Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[8f0f]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8F0F OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8F0F FirstGlance]. <br> | |||
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.29Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X7H:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl+[(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate'>X7H</scene></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=8f0f FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8f0f OCA], [https://pdbe.org/8f0f PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8f0f RCSB], [https://www.ebi.ac.uk/pdbsum/8f0f PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8f0f ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/Q5RZ08_9HIV1 Q5RZ08_9HIV1] | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
We report here the synthesis and biological evaluation of darunavir derived HIV-1 protease inhibitors and their functional effect on enzyme inhibition and antiviral activity in MT-2 cell lines. The P2' 4-amino functionality was modified to make a number of amide derivatives to interact with residues in the S2' subsite of the HIV-1 protease active site. Several compounds exhibited picomolar enzyme inhibitory and low nanomolar antiviral activity. The X-ray crystal structure of the chloroacetate derivative bound to HIV-1 protease was determined. Interestingly, the active chloroacetate group converted to the acetate functionality during X-ray exposure. The structure revealed that the P2' carboxamide functionality makes enhanced hydrogen bonding interactions with the backbone atoms in the S2'-subsite. | |||
Evaluation of Darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.,Ghosh AK, Shahabi D, Kipfmiller M, Ghosh AK, Johnson M, Wang YF, Agniswamy J, Amano M, Weber IT, Mitsuya H Bioorg Med Chem Lett. 2023 Feb 2:129168. doi: 10.1016/j.bmcl.2023.129168. PMID:36738797<ref>PMID:36738797</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: | <div class="pdbe-citations 8f0f" style="background-color:#fffaf0;"></div> | ||
[[Category: Agniswamy | == References == | ||
[[Category: Ghosh | <references/> | ||
[[Category: Weber | __TOC__ | ||
</StructureSection> | |||
[[Category: Human immunodeficiency virus 1]] | |||
[[Category: Large Structures]] | |||
[[Category: Agniswamy J]] | |||
[[Category: Ghosh AK]] | |||
[[Category: Wang Y-F]] | |||
[[Category: Weber IT]] | |||
