Structure of PDB 4c2v Chain B Binding Site BS01

Receptor Information
>4c2v Chain B (length=281) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNTALAEMPKRKFTIDDFDIGRPLGKGKFGNVYLAREKQNKFIMALKVLF
KSQLEKEGVEHQLRREIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPR
GELYKELQKHGRFDEQRSATFMEELADALHYCHERKVIHRDIKPENLLMG
YKGELKIADFGWSVHAPSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCA
GVLCYEFLVGMPPFDSPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLR
YHPPQRLPLKGVMEHPWVKANSRRVLPPVYQ
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 B 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)		F104 K122 E141 Q145 L154 M156 L168 L170 F172 A173 P174 G176 L223
Binding residue
(residue number reindexed from 1)		F29 K47 E66 Q70 L79 M81 L93 L95 F97 A98 P99 G101 L148
Annotation score1
Binding affinityMOAD: Ki=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D216 K218 E220 N221 D234 T252
Catalytic site (residue number reindexed from 1) D141 K143 E145 N146 D159 T177
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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