Structure of PDB 2yi5 Chain A Binding Site BS01

Receptor Information
>2yi5 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIGTKAF
MEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGG
SFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPI
TLFVEKE
Ligand information
Ligand IDYI5
InChIInChI=1S/C16H13ClN2O4S/c1-22-13-4-3-8(5-14(13)23-2)16-15(18-19-24-16)9-6-10(17)12(21)7-11(9)20/h3-7,20-21H,1-2H3
InChIKeyUTWGFIMJBOZKAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl
CACTVS 3.352COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O
FormulaC16 H13 Cl N2 O4 S
Name4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
ChEMBLCHEMBL515048
DrugBank
ZINCZINC000040848155
PDB chain2yi5 Chain A Residue 1226 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yi5 Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N51 S52 A55 D93 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N36 S37 A40 D78 G82 M83 F120 T166
Annotation score1
Binding affinityMOAD: Kd=39nM
PDBbind-CN: -logKd/Ki=7.41,Kd=39nM
BindingDB: Kd=34nM
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:2yi5, PDBe:2yi5, PDBj:2yi5
PDBsum2yi5
PubMed22984537
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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