Structure of PDB 2wi6 Chain A Binding Site BS01

Receptor Information
>2wi6 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 IDZZ6
InChIInChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyYPEOXUOUTBMBCX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1
ACDLabs 10.04Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3
OpenEye OEToolkits 1.6.1CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl
FormulaC15 H12 Cl2 N4 O S
Name2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
ChEMBLCHEMBL563168
DrugBankDB08789
ZINCZINC000036966108
PDB chain2wi6 Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wi6 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.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		A55 I96 G97 M98 D102 N106 L107 F138 Y139 E223
Binding residue
(residue number reindexed from 1)		A40 I81 G82 M83 D87 N91 L92 F123 Y124 E208
Annotation score1
Binding affinityMOAD: ic50=0.23uM
PDBbind-CN: -logKd/Ki=6.64,IC50=0.23uM
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:2wi6, PDBe:2wi6, PDBj:2wi6
PDBsum2wi6
PubMed19610616
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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