Structure of PDB 2vrx Chain A Binding Site BS01

Receptor Information
>2vrx Chain A (length=269) 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
VMEHPWVKANSRRVLPPVY
Ligand information
Ligand ID447
InChIInChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
InChIKeyOGNYUTNQZVRGMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1ccccc1)Nc2ccc(cc2)Nc5ncnc4cc(OCCCN3CCOCC3)c(OC)cc45
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5
CACTVS 3.341COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5
FormulaC29 H31 N5 O4
NameN-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide
ChEMBLCHEMBL202721
DrugBank
ZINCZINC000022067501
PDB chain2vrx Chain A Residue 1356 [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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PDB2vrx Molecular Basis of Drug Resistance in Aurora Kinases.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		L99 V107 K122 E141 Q145 L154 L168 L170 F172 A173 P174 G176 L223
Binding residue
(residue number reindexed from 1)		L13 V21 K36 E55 Q59 L68 L82 L84 F86 A87 P88 G90 L137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.35,IC50=45nM
BindingDB: IC50=45nM
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:2vrx, PDBe:2vrx, PDBj:2vrx
PDBsum2vrx
PubMed18559266
UniProtQ6DE08|AUKBA_XENLA Aurora kinase B-A (Gene Name=aurkb-a)

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