Structure of PDB 5j2x Chain A Binding Site BS01

Receptor Information
>5j2x 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]
AVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK
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 chain5j2x 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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PDB5j2x Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		N51 S52 A55 K58 D93 I96 G97 M98 L107 G108 F138
Binding residue
(residue number reindexed from 1)		N36 S37 A40 K43 D78 I81 G82 M83 L92 G93 F123
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=7.74,Kd=18nM
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:5j2x, PDBe:5j2x, PDBj:5j2x
PDBsum5j2x
PubMed29273709
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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