Structure of PDB 2wtv Chain D Binding Site BS01

Receptor Information
>2wtv Chain D (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPRGEVYKELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLV
GKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPML
REVLEHPWITANSSK
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 chain2wtv Chain D Residue 1390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wtv Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G140 K141 V147 L194 Y212 A213 G216 L263 A273 D274 G276 V279
Binding residue
(residue number reindexed from 1)		G16 K17 V23 L70 Y88 A89 G92 L139 A149 D150 G152 V155
Annotation score1
Binding affinityMOAD: Ki=1.8nM
BindingDB: IC50=34nM,Kd=6.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 T168
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
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Biological Process
External links
PDB RCSB:2wtv, PDBe:2wtv, PDBj:2wtv
PDBsum2wtv
PubMed20067443
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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