Structure of PDB 4fcp Chain B Binding Site BS01

Receptor Information
>4fcp Chain B (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 ID42C
InChIInChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)
InChIKeyBVIAOQMSVZHOJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2c(nc1)ncn2)N(C)C
OpenEye OEToolkits 1.5.0CN(C)c1c2c(nc[nH]2)ncn1
CACTVS 3.341CN(C)c1ncnc2nc[nH]c12
FormulaC7 H9 N5
NameN,N-dimethyl-7H-purin-6-amine
ChEMBLCHEMBL407391
DrugBank
ZINCZINC000013516321
PDB chain4fcp Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fcp Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A55 D93 M98
Binding residue
(residue number reindexed from 1)		A40 D78 M83
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:4fcp, PDBe:4fcp, PDBj:4fcp
PDBsum4fcp
PubMed23018093
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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