Structure of PDB 2yi7 Chain A Binding Site BS01

Receptor Information
>2yi7 Chain A (length=209) 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
YPITLFVEK
Ligand information
Ligand IDBZ8
InChIInChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3
InChIKeyRFRZSMIYYCXYNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
CACTVS 3.370CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
ACDLabs 12.01Clc3c(O)cc(O)c(c1nnsc1c2ccc(OCC)cc2)c3
FormulaC16 H13 Cl N2 O3 S
Name4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL
ChEMBLCHEMBL517583
DrugBank
ZINCZINC000040392358
PDB chain2yi7 Chain A Residue 1225 [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]
PDB2yi7 Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 I96 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N36 A40 D78 I81 G82 M83 F123 T169
Annotation score1
Binding affinityMOAD: Kd=4.8nM
PDBbind-CN: -logKd/Ki=8.32,Kd=4.8nM
BindingDB: Kd=6.3nM
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:2yi7, PDBe:2yi7, PDBj:2yi7
PDBsum2yi7
PubMed22984537
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

[Back to BioLiP]