Structure of PDB 3uo6 Chain A Binding Site BS01

Receptor Information
>3uo6 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVG
KPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLR
EVLEHPWITANSSK
Ligand information
Ligand ID0BY
InChIInChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyBAZFHAGOCKJYHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Cl
ACDLabs 12.01O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3Cl
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
FormulaC17 H13 Cl N4 O2
Name4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
ChEMBLCHEMBL2170601
DrugBank
ZINCZINC000087613209
PDB chain3uo6 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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PDB3uo6 A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Resolution2.8002 Å
Binding residue
(original residue number in PDB)		R137 L139 L194 Y212 A213 G216 T217 L263 V279
Binding residue
(residue number reindexed from 1)		R12 L14 L69 Y87 A88 G91 T92 L138 V154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,Kd=15nM
BindingDB: IC50=2.5nM,Kd=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T167
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:3uo6, PDBe:3uo6, PDBj:3uo6
PDBsum3uo6
PubMed22248356
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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