2q54
From Proteopedia
| Line 4: | Line 4: | ||
|PDB= 2q54 |SIZE=350|CAPTION= <scene name='initialview01'>2q54</scene>, resolution 1.85Å | |PDB= 2q54 |SIZE=350|CAPTION= <scene name='initialview01'>2q54</scene>, resolution 1.85Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= | + | |LIGAND= <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=MU1:N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE'>MU1</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene> |
|ACTIVITY= | |ACTIVITY= | ||
|GENE= pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 Human immunodeficiency virus 1]) | |GENE= pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 Human immunodeficiency virus 1]) | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[2q55|2Q55]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2q54 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2q54 OCA], [http://www.ebi.ac.uk/pdbsum/2q54 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2q54 RCSB]</span> | ||
}} | }} | ||
| Line 24: | Line 27: | ||
[[Category: Nalam, M N.L.]] | [[Category: Nalam, M N.L.]] | ||
[[Category: Schiffer, C A.]] | [[Category: Schiffer, C A.]] | ||
| - | [[Category: ACT]] | ||
| - | [[Category: MU1]] | ||
| - | [[Category: PO4]] | ||
[[Category: drug design]] | [[Category: drug design]] | ||
[[Category: hiv-1 protease]] | [[Category: hiv-1 protease]] | ||
| Line 32: | Line 32: | ||
[[Category: protease inhibitor]] | [[Category: protease inhibitor]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:44:51 2008'' |
Revision as of 01:44, 31 March 2008
| |||||||
| , resolution 1.85Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , , | ||||||
| Gene: | pol (Human immunodeficiency virus 1) | ||||||
| Related: | 2Q55
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Crystal structure of KB73 bound to HIV-1 protease
Overview
A series of novel HIV-1 protease inhibitors based on two pseudosymmetric dipeptide isosteres have been synthesized and evaluated. The inhibitors were designed by incorporating N-phenyloxazolidinone-5-carboxamides into the hydroxyethylene and (hydroxyethyl)hydrazine dipeptide isosteres as P2 and P2' ligands. Compounds with (S)-phenyloxazolidinones attached at a position proximal to the central hydroxyl group showed low nM inhibitory activities against wild-type HIV-1 protease. Selected compounds were further evaluated for their inhibitory activities against a panel of multidrug-resistant protease variants and for their antiviral potencies in MT-4 cells. The crystal structures of lopinavir (LPV) and two new inhibitors containing phenyloxazolidinone-based ligands in complex with wild-type HIV-1 protease have been determined. A comparison of the inhibitor-protease structures with the LPV-protease structure provides valuable insight into the binding mode of the new inhibitors to the protease enzyme. Based on the crystal structures and knowledge of structure-activity relationships, new inhibitors can be designed with enhanced enzyme inhibitory and antiviral potencies.
About this Structure
2Q54 is a Single protein structure of sequence from Human immunodeficiency virus 1. Full crystallographic information is available from OCA.
Reference
Design and synthesis of HIV-1 protease inhibitors incorporating oxazolidinones as P2/P2' ligands in pseudosymmetric dipeptide isosteres., Reddy GS, Ali A, Nalam MN, Anjum SG, Cao H, Nathans RS, Schiffer CA, Rana TM, J Med Chem. 2007 Sep 6;50(18):4316-28. Epub 2007 Aug 16. PMID:17696512
Page seeded by OCA on Mon Mar 31 04:44:51 2008
