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| [[Image:1aid.jpg|left|200px]] | | {{Seed}} |
| | [[Image:1aid.png|left|200px]] |
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| {{STRUCTURE_1aid| PDB=1aid | SCENE= }} | | {{STRUCTURE_1aid| PDB=1aid | SCENE= }} |
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| '''STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN'''
| | ===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.
| | The line below this paragraph, {{ABSTRACT_PUBMED_8340363}}, adds the Publication Abstract to the page |
| | (as it appears on PubMed at http://www.pubmed.gov), where 8340363 is the PubMed ID number. |
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| | {{ABSTRACT_PUBMED_8340363}} |
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| ==About this Structure== | | ==About this Structure== |
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| [[Category: Non-peptide inhibitor]] | | [[Category: Non-peptide inhibitor]] |
| [[Category: Protease]] | | [[Category: Protease]] |
| ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 10:18:29 2008'' | | |
| | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jun 30 16:54:49 2008'' |