Structure of PDB 4zs0 Chain A Binding Site BS01

Receptor Information
>4zs0 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
WSVHAPSSRRTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEA
NTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHP
WITANSS
Ligand information
Ligand ID4QV
InChIInChI=1S/C14H10N4O2/c19-8-5-6-12-11(7-8)17-14(20)18(12)13-15-9-3-1-2-4-10(9)16-13/h1-7,19H,(H,15,16)(H,17,20)
InChIKeyYOEAQWYCBDUGQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2N(C(=O)Nc2c1)c3[nH]c4ccccc4n3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)N3c4ccc(cc4NC3=O)O
ACDLabs 12.01O=C1N(c2c(N1)cc(cc2)O)c4nc3ccccc3n4
FormulaC14 H10 N4 O2
Name5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one
ChEMBLCHEMBL3949078
DrugBank
ZINCZINC000584905058
PDB chain4zs0 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zs0 Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L139 V147 A160 Y212 A213 G216 L263 D274
Binding residue
(residue number reindexed from 1)		L13 V21 A34 Y86 A87 G90 L137 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.64,IC50=2.3uM
BindingDB: IC50=2300nM
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 T161
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:4zs0, PDBe:4zs0, PDBj:4zs0
PDBsum4zs0
PubMed27391133
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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