Structure of PDB 2qfo Chain A Binding Site BS01

Receptor Information
>2qfo Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDA13
InChIInChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)
InChIKeyCNTCLEOUAMWZGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1nc(nc(c1)C)N
CACTVS 3.341Cc1cc(nc(N)n1)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)N)C(F)(F)F
FormulaC6 H6 F3 N3
Name4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE
ChEMBLCHEMBL504181
DrugBank
ZINCZINC000000039502
PDB chain2qfo Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qfo Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		A55 G97 M98
Binding residue
(residue number reindexed from 1)		A39 G81 M82
Annotation score1
Binding affinityMOAD: Kd=20uM
PDBbind-CN: -logKd/Ki=4.70,Kd=20uM
BindingDB: Ki=1.8e+4nM,Kd=2.0e+4nM
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:2qfo, PDBe:2qfo, PDBj:2qfo
PDBsum2qfo
PubMed17630989
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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