7upj

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[[Image:7upj.gif|left|200px]]
[[Image:7upj.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 7upj |SIZE=350|CAPTION= <scene name='initialview01'>7upj</scene>, resolution 2.0&Aring;
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The line below this paragraph, containing "STRUCTURE_7upj", 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=INU:N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE'>INU</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= <span class='plainlinks'>[http://en.wikipedia.org/wiki/HIV-1_retropepsin HIV-1 retropepsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.16 3.4.23.16] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_7upj| PDB=7upj | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=7upj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7upj OCA], [http://www.ebi.ac.uk/pdbsum/7upj PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=7upj RCSB]</span>
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}}
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'''HIV-1 PROTEASE/U101935 COMPLEX'''
'''HIV-1 PROTEASE/U101935 COMPLEX'''
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[[Category: Janakiraman, M N.]]
[[Category: Janakiraman, M N.]]
[[Category: Watenpaugh, K D.]]
[[Category: Watenpaugh, K D.]]
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[[Category: acid protease]]
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[[Category: Acid protease]]
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[[Category: aspartyl protease]]
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[[Category: Aspartyl protease]]
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[[Category: hydrolase]]
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[[Category: Hydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 22:47:59 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:44:51 2008''
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Revision as of 19:47, 4 May 2008

Image:7upj.gif

Template:STRUCTURE 7upj

HIV-1 PROTEASE/U101935 COMPLEX


Overview

Recently, cyclooctylpyranone derivatives with m-carboxamide substituents (e.g. 2c) were identified as potent, nonpeptidic HIV protease inhibitors, but these compounds lacked significant antiviral activity in cell culture. Substitution of a sulfonamide group at the meta position, however, produces compounds with excellent HIV protease binding affinity and antiviral activity. Guided by an iterative structure-based drug design process, we have prepared and evaluated a number of these derivatives, which are readily available via a seven-step synthesis. A few of the most potent compounds were further evaluated for such characteristics as pharmacokinetics and toxicity in rats and dogs. From this work, the p-cyanophenyl sulfonamide derivative 35k emerged as a promising inhibitor, was selected for further development, and entered phase I clinical trials.

About this Structure

7UPJ is a Single protein structure of sequence from Human immunodeficiency virus 1. Full crystallographic information is available from OCA.

Reference

Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones., Skulnick HI, Johnson PD, Aristoff PA, Morris JK, Lovasz KD, Howe WJ, Watenpaugh KD, Janakiraman MN, Anderson DJ, Reischer RJ, Schwartz TM, Banitt LS, Tomich PK, Lynn JC, Horng MM, Chong KT, Hinshaw RR, Dolak LA, Seest EP, Schwende FJ, Rush BD, Howard GM, Toth LN, Wilkinson KR, Romines KR, et al., J Med Chem. 1997 Mar 28;40(7):1149-64. PMID:9089336 Page seeded by OCA on Sun May 4 22:47:59 2008

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OCA

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