Structure of PDB 2np8 Chain A Binding Site BS01

Receptor Information
>2np8 Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEAN
TYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPW
ITANSS
Ligand information
Ligand IDCC3
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChIKeyRDTDWGQDFJPTPD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc4cc(NC(=O)C3CC3)ccc4
CACTVS 3.341FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
FormulaC21 H18 F3 N5 O
NameN-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
ChEMBLCHEMBL383899
DrugBankDB07545
ZINCZINC000013831338
PDB chain2np8 Chain A Residue 394 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2np8 Structural basis for the inhibition of Aurora A kinase by a novel class of high affinity disubstituted pyrimidine inhibitors.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L139 G142 K143 V147 A160 L194 A213 P214 G216 L263
Binding residue
(residue number reindexed from 1)		L13 G16 K17 V21 A34 L68 A87 P88 G90 L137
Annotation score1
Binding affinityMOAD: ic50=42nM
PDBbind-CN: -logKd/Ki=7.38,IC50=42nM
BindingDB: IC50=42nM
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 T160
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:2np8, PDBe:2np8, PDBj:2np8
PDBsum2np8
PubMed17157005
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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