Structure of PDB 2wi4 Chain A Binding Site BS01

Receptor Information
>2wi4 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 IDZZ4
InChIInChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
InChIKeyUNJMNJFPEVJCQK-GHVJWSGMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)N=Nc2cnc(nc2c3ccc(cc3Cl)Cl)N
CACTVS 3.352Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl
ACDLabs 10.04Clc1ccc(c(Cl)c1)c3nc(ncc3/N=N/c2ccccc2)N
OpenEye OEToolkits 1.6.1c1ccc(cc1)/N=N/c2cnc(nc2c3ccc(cc3Cl)Cl)N
FormulaC16 H11 Cl2 N5
Name4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine;
4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE
ChEMBLCHEMBL549340
DrugBankDB08787
ZINCZINC000100037036
PDB chain2wi4 Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wi4 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.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 D102 L107 F138 T184 E223
Binding residue
(residue number reindexed from 1)		N36 A40 D78 M83 D87 L92 F123 T169 E208
Annotation score1
Binding affinityMOAD: ic50=1.56uM
PDBbind-CN: -logKd/Ki=5.81,IC50=1.56uM
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:2wi4, PDBe:2wi4, PDBj:2wi4
PDBsum2wi4
PubMed19610616
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

[Back to BioLiP]