5upz
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group== | |
| + | <StructureSection load='5upz' size='340' side='right' caption='[[5upz]], [[Resolution|resolution]] 1.27Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5upz]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5UPZ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5UPZ FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8HD:N~3~-{(2S,3R)-3-HYDROXY-4-[{[4-(HYDROXYMETHYL)PHENYL]SULFONYL}(2-METHYLPROPYL)AMINO]-1-PHENYLBUTAN-2-YL}-N~1~-METHYL-N~1~-[(4-METHYL-1,3-OXAZOL-2-YL)METHYL]BENZENE-1,3-DICARBOXAMIDE'>8HD</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]], [[5uov|5uov]]</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=5upz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5upz OCA], [http://pdbe.org/5upz PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5upz RCSB], [http://www.ebi.ac.uk/pdbsum/5upz PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5upz 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 5upz" 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-0518a]] | ||
| + | [[Category: Hydrolase inhibitor complex]] | ||
| + | [[Category: Hydrolase-hydrolase inhibitor complex]] | ||
| + | [[Category: Multidrug-resistant]] | ||
Revision as of 12:52, 10 May 2017
HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group
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