This old version of Proteopedia is provided for student assignments while the new version is undergoing repairs. Content and edits done in this old version of Proteopedia after March 1, 2026 will eventually be lost when it is retired in about June of 2026.
Apply for new accounts at the new Proteopedia. Your logins will work in both the old and new versions.
5uov
From Proteopedia
(Difference between revisions)
m (Protected "5uov" [edit=sysop:move=sysop]) |
|||
| Line 1: | Line 1: | ||
| - | '''Unreleased structure''' | ||
| - | + | ==HIV-1 wild Type protease with GRL-1118A , an isophthalamide-derived P2-P3 ligand with the sulfonamide isostere as the P2' group== | |
| + | <StructureSection load='5uov' size='340' side='right' caption='[[5uov]], [[Resolution|resolution]] 1.33Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5uov]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5UOV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5UOV FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8FP:N-[(2S,3R)-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL](2-METHYLPROPYL)AMINO}-1-PHENYLBUTAN-2-YL]-3-[(2R)-2-(4-METHYL-1,3-THIAZOL-2-YL)PYRROLIDINE-1-CARBONYL]BENZAMIDE'>8FP</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene></td></tr> | ||
| + | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5ult|5ult]], [[5upz|5upz]]</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=5uov FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5uov OCA], [http://pdbe.org/5uov PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5uov RCSB], [http://www.ebi.ac.uk/pdbsum/5uov PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5uov ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Based upon molecular insights from the X-ray structures of inhibitor-bound HIV-1 protease complexes, we have designed a series of isophthalamide-derived inhibitors incorporating substituted pyrrolidines, piperidines and thiazolidines as P2-P3 ligands for specific interactions in the S2-S3 extended site. Compound 4b has shown an enzyme Ki of 0.025nM and antiviral IC50 of 69nM. An X-ray crystal structure of inhibitor 4b-HIV-1 protease complex was determined at 1.33A resolution. We have also determined X-ray structure of 3b-bound HIV-1 protease at 1.27A resolution. These structures revealed important molecular insight into the inhibitor-HIV-1 protease interactions in the active site. | ||
| - | + | Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.,Ghosh AK, Brindisi M, Nyalapatla PR, Takayama J, Ella-Menye JR, Yashchuk S, Agniswamy J, Wang YF, Aoki M, Amano M, Weber IT, Mitsuya H Bioorg Med Chem. 2017 Apr 9. pii: S0968-0896(17)30731-9. doi:, 10.1016/j.bmc.2017.04.005. PMID:28434781<ref>PMID:28434781</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | <div class="pdbe-citations 5uov" style="background-color:#fffaf0;"></div> | |
| - | + | == References == | |
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
[[Category: Agniswamy, J]] | [[Category: Agniswamy, J]] | ||
| + | [[Category: Wang, Y F]] | ||
| + | [[Category: Weber, I T]] | ||
| + | [[Category: An isophthalamide-derived p2-p3 ligand]] | ||
| + | [[Category: Darunavir]] | ||
| + | [[Category: Hiv-1 protease inhibitor grl-1118a]] | ||
| + | [[Category: Hydrolase inhibitor complex]] | ||
| + | [[Category: Hydrolase-hydrolase inhibitor complex]] | ||
| + | [[Category: Multidrug-resistant]] | ||
Revision as of 12:49, 10 May 2017
HIV-1 wild Type protease with GRL-1118A , an isophthalamide-derived P2-P3 ligand with the sulfonamide isostere as the P2' group
| |||||||||||
