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1aid
From Proteopedia
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(New page: 200px<br /> <applet load="1aid" size="450" color="white" frame="true" align="right" spinBox="true" caption="1aid, resolution 2.2Å" /> '''STRUCTURE OF A NON-P...)
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Revision as of 11:44, 8 November 2007
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STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN
Overview
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.
About this Structure
1AID is a Single protein structure of sequence from Human immunodeficiency virus with CL and THK as ligands. Active as HIV-1 retropepsin, with EC number 3.4.23.16 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
Page seeded by OCA on Thu Nov 8 13:50:33 2007
