Structure of PDB 2wi7 Chain A Binding Site BS01

Receptor Information
>2wi7 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 ID2KL
InChIInChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyWJUNQSYQHHIVFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Clc4c(OCCN1CCCC1)cc(c2nc(nc3sc(cc23)C(=O)NCC)N)c(Cl)c4
CACTVS 3.352CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN4CCCC4)c(Cl)cc3Cl)c2c1
OpenEye OEToolkits 1.7.0CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN4CCCC4
FormulaC21 H23 Cl2 N5 O2 S
Name2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
ChEMBLCHEMBL563327
DrugBankDB06969
ZINCZINC000036966109
PDB chain2wi7 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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PDB2wi7 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.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N51 A55 I96 G97 M98 D102 G135 F138 E223
Binding residue
(residue number reindexed from 1)		N36 A40 I81 G82 M83 D87 G120 F123 E208
Annotation score1
Binding affinityMOAD: ic50=0.058uM
PDBbind-CN: -logKd/Ki=7.24,IC50=58nM
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:2wi7, PDBe:2wi7, PDBj:2wi7
PDBsum2wi7
PubMed19610616
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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