Structure of PDB 2wi3 Chain A Binding Site BS02

Receptor Information
>2wi3 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 IDZZ3
InChIInChI=1S/C5H8N4S/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
InChIKeyCQORBMDQIUWHGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1nc(nc(n1)SC)N
CACTVS 3.352CSc1nc(C)nc(N)n1
ACDLabs 10.04S(c1nc(nc(n1)N)C)C
FormulaC5 H8 N4 S
Name4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
ChEMBLCHEMBL541949
DrugBank
ZINCZINC000000076642
PDB chain2wi3 Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wi3 Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 D93 M98 L107
Binding residue
(residue number reindexed from 1)		N36 D78 M83 L92
Annotation score1
Binding affinityMOAD: ic50=350uM
PDBbind-CN: -logKd/Ki=3.46,IC50=350uM
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:2wi3, PDBe:2wi3, PDBj:2wi3
PDBsum2wi3
PubMed19610616
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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