2aid

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{{STRUCTURE_2aid| PDB=2aid | SCENE= }}
{{STRUCTURE_2aid| PDB=2aid | SCENE= }}
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'''STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN'''
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===STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN===
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==Overview==
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A stable, non-peptide inhibitor of the protease from type 1 human immunodeficiency virus has been developed, and the stereochemistry of binding defined through crystallographic three-dimensional structure determination. The initial compound, haloperidol, was discovered through computational screening of the Cambridge Structural Database using a shape complementarity algorithm. The subsequent modification is a non-peptidic lateral lead, which belongs to a family of compounds with well characterized pharmacological properties. This thioketal derivative of haloperidol and a halide counterion are bound within the enzyme active site in a mode distinct from the observed for peptide-based inhibitors. A variant of the protease cocrystallized with this inhibitor shows binding in the manner predicted during the initial computer-based search. The structures provide the context for subsequent synthetic modifications of the inhibitor.
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(as it appears on PubMed at http://www.pubmed.gov), where 8340363 is the PubMed ID number.
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{{ABSTRACT_PUBMED_8340363}}
==About this Structure==
==About this Structure==
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[[Category: Hiv]]
[[Category: Hiv]]
[[Category: Non-peptide inhibitor]]
[[Category: Non-peptide inhibitor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 19:05:17 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 15:22:11 2008''

Revision as of 12:22, 29 July 2008

Image:2aid.png

Template:STRUCTURE 2aid

STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN

Template:ABSTRACT PUBMED 8340363

About this Structure

2AID is a Single protein structure of sequence from Human immunodeficiency virus. Full crystallographic information is available from OCA.

Reference

Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design., Rutenber E, Fauman EB, Keenan RJ, Fong S, Furth PS, Ortiz de Montellano PR, Meng E, Kuntz ID, DeCamp DL, Salto R, et al., J Biol Chem. 1993 Jul 25;268(21):15343-6. PMID:8340363

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