Structure of PDB 6eya Chain A Binding Site BS01

Receptor Information
>6eya Chain A (length=203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNAKSGTKAFME
ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSF
TVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITL
FVE
Ligand information
Ligand IDC4K
InChIInChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26)
InChIKeyYXZVBNOPBJFEOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc5OCOc5c4
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)c4ccc5c(c4)OCO5
FormulaC24 H21 N3 O4
Name~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
ChEMBLCHEMBL3966607
DrugBank
ZINC
PDB chain6eya 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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PDB6eya Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N51 D54 A55 D93 M98 N106 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N35 D38 A39 D77 M82 N90 F118 W142 T164
Annotation score1
Binding affinityMOAD: Kd=33nM
PDBbind-CN: -logKd/Ki=7.48,Kd=33nM
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:6eya, PDBe:6eya, PDBj:6eya
PDBsum6eya
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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