Structure of PDB 3o2f Chain B Binding Site BS01

Receptor Information
>3o2f Chain B (length=218) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDE
NALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSEFLM
TEAQEDGQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSN
EFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFP
IYVWSSKTKTVWDWELMN
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 chain3o2f Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o2f Paralog-selective Hsp90 inhibitors define tumor-specific regulation of HER2.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N107 D110 A111 K114 M154 L163 F195 F199
Binding residue
(residue number reindexed from 1)		N34 D37 A38 K41 M81 L90 F117 F121
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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:3o2f, PDBe:3o2f, PDBj:3o2f
PDBsum3o2f
PubMed23995768
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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