Structure of PDB 3w2c Chain E Binding Site BS01

Receptor Information
>3w2c Chain E (length=202) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQEVEIQSHLR
HPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITE
LANALSYCKPENLLLGSAGELKIADTLDYLPPEMIEVDLWSLGVLCYEFL
VGKPPFEANTYQYKRISRVEFTFPDFVTEGARDLISRLLKHNPHPWITAN
SS
Ligand information
Ligand IDN15
InChIInChI=1S/C24H25N7O/c1-15(2)9-10-25-22(32)14-31-13-17(12-26-31)16-7-8-18-21(11-16)29-30-23(18)24-27-19-5-3-4-6-20(19)28-24/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,25,32)(H,27,28)(H,29,30)
InChIKeyMBGGBSBQBVZBHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)Cn1cc(cn1)c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4
CACTVS 3.370CC(C)CCNC(=O)Cn1cc(cn1)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2
ACDLabs 12.01O=C(NCCC(C)C)Cn5ncc(c1ccc2c(c1)nnc2c4nc3ccccc3n4)c5
FormulaC24 H25 N7 O
Name2-{4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-1-yl}-N-(3-methylbutyl)acetamide
ChEMBL
DrugBank
ZINCZINC000098209202
PDB chain3w2c Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w2c Flexibility and multiple conformations of the activation and glycine rich loops of aurora A accompanying inhibitor binding
Resolution2.45 Å
Binding residue
(original residue number in PDB)		F144 K162 Q185 L194 L208 L210 A213 G216 L263
Binding residue
(residue number reindexed from 1)		F17 K35 Q46 L55 L69 L71 A74 G77 L114
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N261 D274
Catalytic site (residue number reindexed from 1) N112 D125
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:3w2c, PDBe:3w2c, PDBj:3w2c
PDBsum3w2c
PubMed
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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