2aid: Difference between revisions
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|PDB= 2aid |SIZE=350|CAPTION= <scene name='initialview01'>2aid</scene>, resolution 1.9Å | |PDB= 2aid |SIZE=350|CAPTION= <scene name='initialview01'>2aid</scene>, resolution 1.9Å | ||
|SITE= | |SITE= | ||
|LIGAND= <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene> | |LIGAND= <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=THK:4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL'>THK</scene> | ||
|ACTIVITY= [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] | |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> | ||
|GENE= | |GENE= | ||
|DOMAIN= | |||
|RELATEDENTRY= | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2aid FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2aid OCA], [http://www.ebi.ac.uk/pdbsum/2aid PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2aid RCSB]</span> | |||
}} | }} | ||
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[[Category: Rutenber, E E.]] | [[Category: Rutenber, E E.]] | ||
[[Category: Stroud, R M.]] | [[Category: Stroud, R M.]] | ||
[[Category: aspartyl protease]] | [[Category: aspartyl protease]] | ||
[[Category: drug design]] | [[Category: drug design]] | ||
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[[Category: non-peptide inhibitor]] | [[Category: non-peptide inhibitor]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 01:53:06 2008'' | ||
Revision as of 01:53, 31 March 2008
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| , resolution 1.9Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , | ||||||
| Activity: | HIV-1 retropepsin, with EC number 3.4.23.16 | ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN
OverviewOverview
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 StructureAbout this Structure
2AID is a Single protein structure of sequence from Human immunodeficiency virus. Full crystallographic information is available from OCA.
ReferenceReference
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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