Structure of PDB 3owb Chain A Binding Site BS01

Receptor Information
>3owb Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
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 chain3owb Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3owb N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		N51 S52 A55 K58 D93 I96 G97 M98 D102 L107 G108 F138 T184
Binding residue
(residue number reindexed from 1)		N35 S36 A39 K42 D77 I80 G81 M82 D86 L91 G92 F122 T168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,IC50=19nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3owb, PDBe:3owb, PDBj:3owb
PDBsum3owb
PubMed21106457
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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