Structure of PDB 3o0i Chain A Binding Site BS01

Receptor Information
>3o0i Chain A (length=208) 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
YPITLFVE
Ligand information
Ligand IDP54
InChIInChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9,19H2,2-3H3
InChIKeyIIQUFGUOGYICIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N
CACTVS 3.370Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1
ACDLabs 12.01N1=C3C(N=C1Sc2ccc(cc2C)C)=C(N=CN3CCCC#C)N
FormulaC18 H19 N5 S
Name8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine
ChEMBLCHEMBL4166329
DrugBank
ZINCZINC000103552638
PDB chain3o0i Chain A Residue 237 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o0i Paralog-selective Hsp90 inhibitors define tumor-specific regulation of HER2.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		N51 A55 M98 F138 W162
Binding residue
(residue number reindexed from 1)		N36 A40 M83 F123 W147
Annotation score1
Binding affinityBindingDB: IC50=>250000nM
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:3o0i, PDBe:3o0i, PDBj:3o0i
PDBsum3o0i
PubMed23995768
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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