Structure of PDB 3owd Chain A Binding Site BS01

Receptor Information
>3owd 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 IDMEY
InChIInChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)
InChIKeyVUQDPFXQYOUHGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2S(=O)(=O)NCc3ccc4c(c3)NC(=O)N4c5cc(c(cc5O)O)Cl
ACDLabs 12.01O=S(=O)(c2c1ccccc1ccc2)NCc3cc4c(cc3)N(C(=O)N4)c5cc(Cl)c(O)cc5O
CACTVS 3.370Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](=O)(=O)c4cccc5ccccc45)ccc23
FormulaC24 H18 Cl N3 O5 S
NameN-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide
ChEMBLCHEMBL1801578
DrugBank
ZINCZINC000072108066
PDB chain3owd 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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PDB3owd N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 I96 G97 M98 N106 F138 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 I80 G81 M82 N90 F122 T168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=30nM
BindingDB: EC50=190nM,IC50=550nM
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:3owd, PDBe:3owd, PDBj:3owd
PDBsum3owd
PubMed21106457
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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