Structure of PDB 3uo4 Chain A Binding Site BS01

Receptor Information
>3uo4 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAG
VEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQ
KLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIA
DFGWSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFL
VGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPM
LREVLEHPWITANSSK
Ligand information
Ligand ID0C0
InChIInChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27)
InChIKeyRSUKUXYTJJCQKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3c4ccccc4)n2)cc1
ACDLabs 12.01O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc4ccccc4c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccccc2Nc3ccnc(n3)Nc4ccc(cc4)C(=O)O
FormulaC23 H18 N4 O2
Name4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid
ChEMBLCHEMBL2170586
DrugBank
ZINCZINC000087613221
PDB chain3uo4 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uo4 A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R137 L139 V147 A213 G216 R220 E260 N261 L263 A273
Binding residue
(residue number reindexed from 1)		R14 L16 V24 A90 G93 R97 E137 N138 L140 A150
Annotation score1
Binding affinityMOAD: Kd=299nM
PDBbind-CN: -logKd/Ki=6.52,Kd=299nM
BindingDB: IC50=149.0nM,Kd=299nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151 T169
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3uo4, PDBe:3uo4, PDBj:3uo4
PDBsum3uo4
PubMed22248356
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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