Structure of PDB 2x81 Chain A Binding Site BS01

Receptor Information
>2x81 Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLR
REVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFD
EQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAGTLDYL
PPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEF
TFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand IDZZL
InChIInChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
InChIKeyHHFBDROWDBDFBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F
CACTVS 3.352OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
ACDLabs 10.04Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc23)Nc4ccc(C(=O)O)cc4
FormulaC25 H15 Cl F2 N4 O2
Name4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID
ChEMBLCHEMBL259084
DrugBankDB13061
ZINCZINC000018825334
PDB chain2x81 Chain A Residue 1389 [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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PDB2x81 Drug-Resistant Aurora a Mutants for Cellular Target Validation of the Small Molecule Kinase Inhibitors Mln8054 and Mln8237.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		R137 L139 G140 V147 A160 L210 Y212 A213 G216 N261 L263 A273
Binding residue
(residue number reindexed from 1)		R11 L13 G14 V18 A31 L81 Y83 A84 G87 N132 L134 A144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=34nM,Kd=6.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 T292
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 T146
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:2x81, PDBe:2x81, PDBj:2x81
PDBsum2x81
PubMed20426425
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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