Structure of PDB 2w1c Chain A Binding Site BS01

Receptor Information
>2w1c Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGK
PPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLRE
VLEHPWITANSSK
Ligand information
Ligand IDL0C
InChIInChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)/p+1
InChIKeyAKIIIZOJWRPEPQ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)Nc2c[nH]nc2c3[nH]c4cc(ccc4n3)C[NH]5CCOCC5)F
CACTVS 3.341Fc1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cc(C[NH]5CCOCC5)ccc4n3
FormulaC22 H22 F N6 O2
Name4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM
ChEMBL
DrugBank
ZINC
PDB chain2w1c Chain A Residue 1391 [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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PDB2w1c Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
Resolution3.24 Å
Binding residue
(original residue number in PDB)		R137 V147 L194 Y212 A213 P214 G216 L263 K389
Binding residue
(residue number reindexed from 1)		R11 V21 L68 Y86 A87 P88 G90 L137 K263
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,IC50=0.01uM
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 T166
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:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2w1c, PDBe:2w1c, PDBj:2w1c
PDBsum2w1c
PubMed19143567
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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