1yc3: Difference between revisions
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|PDB= 1yc3 |SIZE=350|CAPTION= <scene name='initialview01'>1yc3</scene>, resolution 2.12Å | |PDB= 1yc3 |SIZE=350|CAPTION= <scene name='initialview01'>1yc3</scene>, resolution 2.12Å | ||
|SITE= | |SITE= | ||
|LIGAND= <scene name='pdbligand=4BC:4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID'>4BC</scene> | |LIGAND= <scene name='pdbligand=4BC:4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC+ACID'>4BC</scene> | ||
|ACTIVITY= | |ACTIVITY= | ||
|GENE= HSPCA, HSP90A, HSPC1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | |GENE= HSPCA, HSP90A, HSPC1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | ||
|DOMAIN= | |||
|RELATEDENTRY=[[1yc1|1YC1]], [[1yc4|1YC4]] | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1yc3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1yc3 OCA], [http://www.ebi.ac.uk/pdbsum/1yc3 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1yc3 RCSB]</span> | |||
}} | }} | ||
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[[Category: Lesley, S A.]] | [[Category: Lesley, S A.]] | ||
[[Category: Zhou, V.]] | [[Category: Zhou, V.]] | ||
[[Category: cancer]] | [[Category: cancer]] | ||
[[Category: cell-cycle]] | [[Category: cell-cycle]] | ||
[[Category: drug design]] | [[Category: drug design]] | ||
''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 01:02:30 2008'' | ||
Revision as of 22:02, 30 March 2008
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| 1yc3, resolution 2.12Å | |||||||||||||
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| Ligands: | 4BC | ||||||||||||
| Gene: | HSPCA, HSP90A, HSPC1 (Homo sapiens) | ||||||||||||
| Related: | 1YC1, 1YC4
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
Crystal Structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles
Overview
A series of dihydroxyphenylpyrazole compounds were identified as a unique class of reversible Hsp90 inhibitors. The crystal structures for two of the identified compounds complexed with the N-terminal ATP binding domain of human Hsp90alpha were determined. The dihydroxyphenyl ring of the compounds fits deeply into the adenine binding pocket with the C2 hydroxyl group forming a direct hydrogen bond with the side chain of Asp93. The pyrazole ring forms hydrogen bonds to the backbone carbonyl of Gly97, the hydroxyl group of Thr184 and to a water molecule, which is present in all of the published HSP90 structures. One of the identified compounds (G3130) demonstrated cellular activities (in Her-2 degradation and activation of Hsp70 promoter) consistent with the inhibition of cellular Hsp90 functions.
About this Structure
1YC3 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles., Kreusch A, Han S, Brinker A, Zhou V, Choi HS, He Y, Lesley SA, Caldwell J, Gu XJ, Bioorg Med Chem Lett. 2005 Mar 1;15(5):1475-8. PMID:15713410
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