Structure of PDB 2bsm Chain A Binding Site BS01

Receptor Information
>2bsm Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDBSM
InChIInChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyHUNAOTXNHVALTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3c(O)cc(O)c(c1c(c(nn1)C(=O)NCC)c2ccc(OC)cc2)c3
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c([nH]n1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
CACTVS 3.341CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
FormulaC19 H18 Cl N3 O4
Name5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
ChEMBLCHEMBL365617
DrugBankDB07495
ZINCZINC000004617893
PDB chain2bsm Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bsm Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		N51 S52 A55 D93 I96 G97 M98 L107 G108 F138 T184 E223
Binding residue
(residue number reindexed from 1)		N36 S37 A40 D78 I81 G82 M83 L92 G93 F123 T169 E208
Annotation score1
Binding affinityMOAD: ic50=1.5uM
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2bsm, PDBe:2bsm, PDBj:2bsm
PDBsum2bsm
PubMed15974572
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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