Structure of PDB 2bmc Chain B Binding Site BS01

Receptor Information
>2bmc Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWSVTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQE
TYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITAN
SSKPSNCQ
Ligand information
Ligand IDMPY
InChIInChI=1S/C28H31N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,37)/b30-26+
InChIKeyWUWKQGPEIAHGLN-URGPHPNLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCc1cccc(c1NC(=O)n2cc3c(c2)N=NC3=NC(=O)c4ccc(cc4)N5CCN(CC5)C)CC
OpenEye OEToolkits 1.7.5CCc1cccc(c1NC(=O)n2cc\3c(c2)N=N/C3=N/C(=O)c4ccc(cc4)N5CCN(CC5)C)CC
ACDLabs 10.04O=C(Nc1c(cccc1CC)CC)n5cc4c(N=N/C4=N/C(=O)c2ccc(cc2)N3CCN(C)CC3)c5
CACTVS 3.385CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3c2
FormulaC28 H31 N7 O2
Name(3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000033295980
PDB chain2bmc Chain B Residue 1395 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bmc Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G140 K141 V147 K162 Y212 A213 P214 G216 L263
Binding residue
(residue number reindexed from 1)		G16 K17 V23 K38 Y88 A89 P90 G92 L139
Annotation score1
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 T156
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:2bmc, PDBe:2bmc, PDBj:2bmc
PDBsum2bmc
PubMed15828847
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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