Structure of PDB 8w4v Chain A Binding Site BS01

Receptor Information
>8w4v Chain A (length=210) 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
YPITLFVEKE
Ligand information
Ligand IDQ9O
InChIInChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18/h3-9,17-18H,10H2,1-2H3
InChIKeyXGVORBBXGSPMOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)Cc1ccccc1Sc2ccc(cc2O)O
CACTVS 3.385CN(C)Cc1ccccc1Sc2ccc(O)cc2O
FormulaC15 H17 N O2 S
Name4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain8w4v Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8w4v Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies
Resolution1.81 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 G97 M98 D102 G108 T184
Binding residue
(residue number reindexed from 1)		N36 A40 K43 D78 G82 M83 D87 G93 T169
Annotation score1
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:8w4v, PDBe:8w4v, PDBj:8w4v
PDBsum8w4v
PubMed38665669
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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