Structure of PDB 6ey9 Chain A Binding Site BS01

Receptor Information
>6ey9 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDC4N
InChIInChI=1S/C24H22ClN3O2/c1-15-4-3-5-17(10-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-16-6-8-18(25)9-7-16/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
InChIKeyUBRJYXJWUMYXSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)Cc4ccc(cc4)Cl
CACTVS 3.385CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O
FormulaC24 H22 Cl N3 O2
Name~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
ChEMBLCHEMBL3969362
DrugBank
ZINC
PDB chain6ey9 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ey9 Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 N106 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N36 A40 D78 G82 M83 N91 F123 W147 T168
Annotation score1
Binding affinityMOAD: Kd=1.24uM
PDBbind-CN: -logKd/Ki=5.91,Kd=1.24uM
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:6ey9, PDBe:6ey9, PDBj:6ey9
PDBsum6ey9
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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