Structure of PDB 4c2v Chain A Binding Site BS01

Receptor Information
>4c2v Chain A (length=271) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFTIDDFDIGRPLGKGKFGNVYLAREKQNKFIMALKVLFKSQLEKEGVEH
QLRREIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPRGELYKELQKHG
RFDEQRSATFMEELADALHYCHERKVIHRDIKPENLLMGYKGELKIADFG
WSVHAPSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCAGVLCYEFLVGM
PPFDSPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLRYHPPQRLPLKG
VMEHPWVKANSRRVLPPVYQS
Ligand information
Ligand IDYJA
InChIInChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
InChIKeyQYZOGCMHVIGURT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cccc(F)c1)Cc4nnc(Nc3ncnc2c3ccc(OCCCN(CC)CCO)c2)c4
OpenEye OEToolkits 1.9.2CCN(CCCOc1ccc2c(c1)ncnc2Nc3cc(n[nH]3)CC(=O)Nc4cccc(c4)F)CCO
CACTVS 3.385CCN(CCO)CCCOc1ccc2c(Nc3[nH]nc(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1
FormulaC26 H30 F N7 O3
Name2-[5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-3-yl]-N-(3-fluorophenyl)ethanamide
ChEMBLCHEMBL215152
DrugBank
ZINCZINC000016697102
PDB chain4c2v Chain A Residue 1357 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c2v Structure of Aurora B-Incenp in Complex with Barasertib Reveals a Potential Transinhibitory Mechanism
Resolution1.49 Å
Binding residue
(original residue number in PDB)		K122 L138 E141 I142 Q145 M156 L168 L170 F172 A173 P174 G176 L223 A233
Binding residue
(residue number reindexed from 1)		K36 L52 E55 I56 Q59 M70 L82 L84 F86 A87 P88 G90 L137 A147
Annotation score1
Binding affinityMOAD: Ki=1nM
PDBbind-CN: -logKd/Ki=9.00,Ki=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D216 K218 E220 N221 D234 T252
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:4c2v, PDBe:4c2v, PDBj:4c2v
PDBsum4c2v
PubMed24598913
UniProtQ6DE08|AUKBA_XENLA Aurora kinase B-A (Gene Name=aurkb-a)

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