1aid: Difference between revisions
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[[Image:1aid.jpg|left|200px]] | [[Image:1aid.jpg|left|200px]] | ||
'''STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN''' | {{Structure | ||
|PDB= 1aid |SIZE=350|CAPTION= <scene name='initialview01'>1aid</scene>, resolution 2.2Å | |||
|SITE= | |||
|LIGAND= <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene> and <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] | |||
|GENE= | |||
}} | |||
'''STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
1AID is a [ | 1AID is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus Human immunodeficiency virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1AID OCA]. | ||
==Reference== | ==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:[http:// | 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:[http://www.ncbi.nlm.nih.gov/pubmed/8340363 8340363] | ||
[[Category: HIV-1 retropepsin]] | [[Category: HIV-1 retropepsin]] | ||
[[Category: Human immunodeficiency virus]] | [[Category: Human immunodeficiency virus]] | ||
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[[Category: protease]] | [[Category: protease]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 09:57:58 2008'' | ||
Revision as of 07:58, 20 March 2008
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| 1aid, resolution 2.2Å | |||||||||||||
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| Ligands: | CL and THK | ||||||||||||
| Activity: | HIV-1 retropepsin, with EC number 3.4.23.16 | ||||||||||||
| 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
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. 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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