Structure of PDB 5j6n Chain A Binding Site BS01

Receptor Information
>5j6n 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
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNAGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK
Ligand information
Ligand ID6FF
InChIInChI=1S/C18H19FN4O5S/c1-3-8-22(2)29(27,28)16-9-11(14(24)10-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,26)
InChIKeyNSUUJCLUFLXEHL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)CCC)O
CACTVS 3.385CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
OpenEye OEToolkits 2.0.4CCCN(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F
FormulaC18 H19 F N4 O5 S
Name5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
ChEMBLCHEMBL3943106
DrugBank
ZINC
PDB chain5j6n Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j6n Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 I96 G97 M98 N106 F138 W162 T184 V186
Binding residue
(residue number reindexed from 1)		N36 A40 D78 I81 G82 M83 N91 F123 W147 T169 V171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,Kd=17nM
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:5j6n, PDBe:5j6n, PDBj:5j6n
PDBsum5j6n
PubMed29273709
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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