2q55

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[[Image:2q55.jpg|left|200px]]
[[Image:2q55.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 2q55 |SIZE=350|CAPTION= <scene name='initialview01'>2q55</scene>, resolution 1.90&Aring;
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The line below this paragraph, containing "STRUCTURE_2q55", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=MU0:(5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE'>MU0</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY=
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|GENE= pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 Human immunodeficiency virus 1])
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-->
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|DOMAIN=
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{{STRUCTURE_2q55| PDB=2q55 | SCENE= }}
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|RELATEDENTRY=[[2q54|2Q54]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2q55 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2q55 OCA], [http://www.ebi.ac.uk/pdbsum/2q55 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2q55 RCSB]</span>
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}}
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'''Crystal structure of KK44 bound to HIV-1 protease'''
'''Crystal structure of KK44 bound to HIV-1 protease'''
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[[Category: Nalam, M N.L.]]
[[Category: Nalam, M N.L.]]
[[Category: Schiffer, C A.]]
[[Category: Schiffer, C A.]]
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[[Category: drug design]]
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[[Category: Drug design]]
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[[Category: hiv-1 protease]]
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[[Category: Hiv-1 protease]]
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[[Category: hydrolase]]
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[[Category: Hydrolase]]
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[[Category: protease inhibitor]]
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[[Category: Protease inhibitor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 14:22:37 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:44:57 2008''
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Revision as of 11:22, 4 May 2008

Image:2q55.jpg

Template:STRUCTURE 2q55

Crystal structure of KK44 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

2Q55 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 Sun May 4 14:22:37 2008

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OCA

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