Structure of PDB 7d22 Chain A Binding Site BS01

Receptor Information
>7d22 Chain A (length=207) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPSKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAG
GSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYP
ITLFVEK
Ligand information
Ligand IDGQ0
InChIInChI=1S/C13H15ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h4,6H,5H2,1-3H3,(H2,15,17,18)
InChIKeyCGJOKOZLBRUKIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(on1)Cn2cnc3c2nc(nc3Cl)N
CACTVS 3.385CC(C)(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
FormulaC13 H15 Cl N6 O
Name9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain7d22 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d22 Structural Basis for Design of New Purine-Based Inhibitors Targeting the Hydrophobic Binding Pocket of Hsp90.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 A55 G97 M98 F138 W162
Binding residue
(residue number reindexed from 1)		N36 A40 G82 M83 F121 W145
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:7d22, PDBe:7d22, PDBj:7d22
PDBsum7d22
PubMed33317068
UniProtP07901|HS90A_MOUSE Heat shock protein HSP 90-alpha (Gene Name=Hsp90aa1)

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