Structure of PDB 3ztx Chain A Binding Site BS01

Receptor Information
>3ztx Chain A (length=270) 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
VMEHPWVKANSRRVLPPVYQ
Ligand information
Ligand IDZTX
InChIInChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyDFQAJLQXPSPNJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4)N5CCC(O)CC5)ncc13
ACDLabs 12.01O=C2c5ccccc5N(c1nc(ncc1N2C)Nc3ccc(cc3)N4CCC(O)CC4)C
OpenEye OEToolkits 1.7.2CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)N5CCC(CC5)O)C
FormulaC24 H26 N6 O2
Name2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMETHYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE
ChEMBLCHEMBL4649424
DrugBank
ZINC
PDB chain3ztx Chain A Residue 1357 [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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PDB3ztx Selective Aurora Kinase Inhibitors Identified Using a Taxol- Induced Checkpoint Sensitivity Screen.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V107 A120 L154 L170 F172 A173 G176 E177 L223
Binding residue
(residue number reindexed from 1)		V21 A34 L68 L84 F86 A87 G90 E91 L137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,IC50=18.4nM
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
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Biological Process
External links
PDB RCSB:3ztx, PDBe:3ztx, PDBj:3ztx
PDBsum3ztx
PubMed21992004
UniProtQ6DE08|AUKBA_XENLA Aurora kinase B-A (Gene Name=aurkb-a)

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