Structure of PDB 4bqg Chain A Binding Site BS01

Receptor Information
>4bqg Chain A (length=209) 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
YPITLFVEK
Ligand information
Ligand ID50Q
InChIInChI=1S/C12H8Cl2O3/c13-11-2-1-9(6-12(11)14)17-10-4-7(15)3-8(16)5-10/h1-6,15-16H
InChIKeyMACRIRNSUBEWEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc2ccc(Oc1cc(O)cc(O)c1)cc2Cl
OpenEye OEToolkits 1.9.2c1cc(c(cc1Oc2cc(cc(c2)O)O)Cl)Cl
CACTVS 3.385Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1
FormulaC12 H8 Cl2 O3
Name5-(3,4-dichloro-phenoxy)-benzene-1,3-diol
ChEMBLCHEMBL2443027
DrugBank
ZINCZINC000095920684
PDB chain4bqg Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bqg Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 D93 M98 F138 W162
Binding residue
(residue number reindexed from 1)		N36 D78 M83 F123 W147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.22,Kd=0.60uM
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:4bqg, PDBe:4bqg, PDBj:4bqg
PDBsum4bqg
PubMed24100158
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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