Structure of PDB 5one Chain A Binding Site BS01

Receptor Information
>5one Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTY
QETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWIT
ANSSKPS
Ligand information
Ligand ID9YQ
InChIInChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
InChIKeyKGXBCWANASZZQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c5ccc(cc5C(=O)N4C)C)C
FormulaC30 H29 N7 O3
Name4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
ChEMBLCHEMBL4206831
DrugBank
ZINC
PDB chain5one Chain A Residue 501 [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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PDB5one Characterization of a highly selective inhibitor of the Aurora kinases.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L194 L210 E211 A213 G216 R220 L263 A273
Binding residue
(residue number reindexed from 1)		L68 L84 E85 A87 G90 R94 L137 A147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.28,IC50=52nM
BindingDB: EC50=38nM,IC50=52nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T158
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000212 meiotic spindle organization
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0006468 protein phosphorylation
GO:0007052 mitotic spindle organization
GO:0007098 centrosome cycle
GO:0007100 mitotic centrosome separation
GO:0051321 meiotic cell cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5one, PDBe:5one, PDBj:5one
PDBsum5one
PubMed28818446
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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