Structure of PDB 5eyk Chain B Binding Site BS01

Receptor Information
>5eyk Chain B (length=276) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEMPKRKFTIDDFDIVRPLGKGKFGNVYLAREKQNKFIMALKVLFKSQLE
KEGVEHQLRREIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPRGELYK
ELQKHGRFDEQRSATFMEELADALHYCHERKVIHRDIKPENLLMGYKGEL
KIADFGWSVHAPSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCAGVLCY
EFLVGMPPFDSPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLRYHPPQ
RLPLKGVMEHPWVKANSRRVLPPVYQ
Ligand information
Ligand ID5U5
InChIInChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
InChIKeyFLBNLJLONKAPLR-DQSJHHFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCNC(=O)C#Cc1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN(C)C
OpenEye OEToolkits 2.0.4CCNC(=O)C#Cc1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN(C)C
CACTVS 3.385CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
CACTVS 3.385CCNC(=O)C#Cc1ccc\2c(NC(=O)C\2=C(\Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
FormulaC29 H28 N4 O2
Name3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
ChEMBLCHEMBL3699142
DrugBank
ZINCZINC000143989489
PDB chain5eyk Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5eyk Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		L99 G100 K101 K122 E141 Q145 L154 L168 L170 F172 A173 G176 E177 L223
Binding residue
(residue number reindexed from 1)		L19 G20 K21 K42 E61 Q65 L74 L88 L90 F92 A93 G96 E97 L143
Annotation score1
Binding affinityMOAD: ic50=3nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5eyk, PDBe:5eyk, PDBj:5eyk
PDBsum5eyk
PubMed27496137
UniProtQ6DE08|AUKBA_XENLA Aurora kinase B-A (Gene Name=aurkb-a)

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