Structure of PDB 2yi6 Chain A Binding Site BS01

Receptor Information
>2yi6 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 ID6QM
InChIInChI=1S/C18H18N2O3S/c1-3-11-9-14(16(22)10-15(11)21)17-18(24-20-19-17)12-5-7-13(8-6-12)23-4-2/h5-10,21-22H,3-4H2,1-2H3
InChIKeyDUXCVYIPXRRATG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1nsc(c1c2c(O)cc(O)c(c2)CC)c3ccc(OCC)cc3
OpenEye OEToolkits 1.7.2CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC
CACTVS 3.370CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O
FormulaC18 H18 N2 O3 S
Name4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL
ChEMBLCHEMBL514748
DrugBank
ZINCZINC000040392303
PDB chain2yi6 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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PDB2yi6 Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N36 A40 D78 G82 M83 F123 T169
Annotation score1
Binding affinityBindingDB: Kd=42nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2yi6, PDBe:2yi6, PDBj:2yi6
PDBsum2yi6
PubMed22984537
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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