Structure of PDB 2vgp Chain A Binding Site BS01

Receptor Information
>2vgp Chain A (length=266) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTIDDFDIGRPLGKGNVYLAREKQNKFIMALKVLFKSQLEKEGVEHQLRR
EIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPRGELYKELQKHGRFDE
QRSATFMEELADALHYCHERKVIHRDIKPENLLMGYKGELKIADFGWSVH
APSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCAGVLCYEFLVGMPPFD
SPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLRYHPPQRLPLKGVMEH
PWVKANSRRVLPPVYQ
Ligand information
Ligand IDAD6
InChIInChI=1S/C11H10BrN3OS/c1-13-10(16)7-2-4-8(5-3-7)15-11-14-6-9(12)17-11/h2-6H,1H3,(H,13,16)(H,14,15)
InChIKeyIMMYNZJEOGNQTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)c1ccc(cc1)Nc2ncc(s2)Br
CACTVS 3.341CNC(=O)c1ccc(Nc2sc(Br)cn2)cc1
ACDLabs 10.04O=C(NC)c2ccc(Nc1ncc(Br)s1)cc2
FormulaC11 H10 Br N3 O S
Name4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide
ChEMBL
DrugBank
ZINCZINC000016052606
PDB chain2vgp 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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PDB2vgp Discovery of Selective Aminothiazole Aurora Kinase Inhibitors
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L99 F172 A173 G176 L223
Binding residue
(residue number reindexed from 1)		L12 F82 A83 G86 L133
Annotation score1
Binding affinityMOAD: ic50=577nM
PDBbind-CN: -logKd/Ki=6.85,IC50=0.14uM
Enzymatic activity
Catalytic site (original residue number in PDB) D216 K218 E220 N221 D234 T252
Catalytic site (residue number reindexed from 1) D126 K128 E130 N131 D144 T162
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2vgp, PDBe:2vgp, PDBj:2vgp
PDBsum2vgp
PubMed18307303
UniProtQ6DE08|AUKBA_XENLA Aurora kinase B-A (Gene Name=aurkb-a)

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