Structure of PDB 5j8u Chain A Binding Site BS01

Receptor Information
>5j8u Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNAGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVEK
Ligand information
Ligand ID6DL
InChIInChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
InChIKeyWTHWBOWCSOCLLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(c(c1)N2C(=NNC2=O)c3cc(c(cc3O)O)Br)F
CACTVS 3.385Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F
FormulaC14 H9 Br F N3 O3
Name5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
ChEMBLCHEMBL3898029
DrugBank
ZINC
PDB chain5j8u 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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PDB5j8u Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 G108 T184
Binding residue
(residue number reindexed from 1)		N35 A39 K42 D77 I80 G81 M82 G92 T168
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=6.47,Kd=340nM
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:5j8u, PDBe:5j8u, PDBj:5j8u
PDBsum5j8u
PubMed29273709
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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