Structure of PDB 2qg2 Chain A Binding Site BS01

Receptor Information
>2qg2 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]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDA91
InChIInChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
InChIKeyZUJWSOPIDUWELP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O
ACDLabs 10.04O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N
FormulaC17 H15 N5 O2
Name3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE
ChEMBL
DrugBankDB07324
ZINCZINC000016052437
PDB chain2qg2 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qg2 Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A55 G97 L103 L107 F138 W162
Binding residue
(residue number reindexed from 1)		A39 G81 L87 L91 F122 W146
Annotation score1
Binding affinityMOAD: Ki=4uM
PDBbind-CN: -logKd/Ki=5.40,Ki=4.0uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qg2, PDBe:2qg2, PDBj:2qg2
PDBsum2qg2
PubMed17630989
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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