Structure of PDB 2w1f Chain A Binding Site BS01

Receptor Information
>2w1f Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQE
TYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITAN
SSK
Ligand information
Ligand IDL0F
InChIInChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
InChIKeyFPKSFXFWECAIBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4ccccc4n3
ACDLabs 10.04O=C(Nc1c(nnc1)c2nc3ccccc3n2)c4ccccc4
FormulaC17 H13 N5 O
NameN-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
ChEMBLCHEMBL522891
DrugBankDB08066
ZINC
PDB chain2w1f Chain A Residue 1390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w1f Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		R137 K141 V147 Y212 A213 G216 L263 S387 K389
Binding residue
(residue number reindexed from 1)		R11 K15 V21 Y86 A87 G90 L137 S251 K253
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.23,IC50=5.9nM
BindingDB: IC50=5.9nM
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 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:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2w1f, PDBe:2w1f, PDBj:2w1f
PDBsum2w1f
PubMed19143567
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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