Structure of PDB 6fcj Chain A Binding Site BS01

Receptor Information
>6fcj 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDD4W
InChIInChI=1S/C15H11ClN2O2/c16-12-3-1-2-4-14(12)18-13(7-8-17-18)11-6-5-10(19)9-15(11)20/h1-9,19-20H
InChIKeyNXZPXDLYOVGQMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)n2c(ccn2)c3ccc(cc3O)O)Cl
FormulaC15 H11 Cl N2 O2
Name4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain6fcj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6fcj Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Resolution2.49 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 L107 T109 V186
Binding residue
(residue number reindexed from 1)		N36 A40 D78 M83 L92 T94 V171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,Kd=71.1nM
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:6fcj, PDBe:6fcj, PDBj:6fcj
PDBsum6fcj
PubMed
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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