Structure of PDB 2vrx Chain B Binding Site BS01

Receptor Information
>2vrx Chain B (length=275) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTALAEMPKRKFTIDDFDIGRPLGGNVYLAREKQNKFIMALKVLFKSQLE
KEGVEHQLRREIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPRGELYK
ELQKHGRFDEQRSATFMEELADALHYCHERKVIHRDIKPENLLMGYKGEL
KIADFGWSVHAPSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCAGVLCY
EFLVGMPPFDSPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLRYHPPQ
RLPLKGVMEHPWVKANSRRVLPPVY
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 B Residue 1356 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 L170 F172 A173 G176 E177 L223 A233 F235
Binding residue
(residue number reindexed from 1)		L23 V27 K42 E61 Q65 L74 L90 F92 A93 G96 E97 L143 A153 F155
Annotation score1
Binding affinityBindingDB: IC50=45nM
Enzymatic activity
Catalytic site (original residue number in PDB) D216 K218 E220 N221 D234 T252
Catalytic site (residue number reindexed from 1) D136 K138 E140 N141 D154 T172
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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