Structure of PDB 2yi0 Chain A Binding Site BS01

Receptor Information
>2yi0 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 IDYI0
InChIInChI=1S/C15H11ClN2O3S/c1-21-9-4-2-8(3-5-9)15-14(17-18-22-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3
InChIKeyFHKZHOZHULTQJI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.2COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
ACDLabs 12.01Clc3c(O)cc(O)c(c1nnsc1c2ccc(OC)cc2)c3
FormulaC15 H11 Cl N2 O3 S
Name4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
ChEMBLCHEMBL454733
DrugBank
ZINCZINC000040380033
PDB chain2yi0 Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yi0 Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 S52 A55 K58 D93 G97 M98 L107 G108 F138 T184
Binding residue
(residue number reindexed from 1)		N36 S37 A40 K43 D78 G82 M83 L92 G93 F123 T169
Annotation score1
Binding affinityMOAD: Kd=7.5nM
PDBbind-CN: -logKd/Ki=8.12,Kd=7.5nM
BindingDB: Kd=13nM
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:2yi0, PDBe:2yi0, PDBj:2yi0
PDBsum2yi0
PubMed22984537
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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