Structure of PDB 2wi1 Chain A Binding Site BS02

Receptor Information
>2wi1 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 IDZZ2
InChIInChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)
InChIKeyVCJHOFUOIQHNBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1nc(nc(c1)C)N)CCOC
OpenEye OEToolkits 1.6.1Cc1cc(nc(n1)N)OCCOC
CACTVS 3.352COCCOc1cc(C)nc(N)n1
FormulaC8 H13 N3 O2
Name4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine;
4-(2-methoxy-ethoxy)-6-methyl-pyrimidine-2-ylamine
ChEMBLCHEMBL538937
DrugBankDB08786
ZINC
PDB chain2wi1 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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PDB2wi1 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.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N51 M98
Binding residue
(residue number reindexed from 1)		N36 M83
Annotation score1
Binding affinityMOAD: ic50>4000uM
PDBbind-CN: -logKd/Ki=2.40,IC50>4000uM
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:2wi1, PDBe:2wi1, PDBj:2wi1
PDBsum2wi1
PubMed19610616
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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