Structure of PDB 2xke Chain A Binding Site BS01

Receptor Information
>2xke Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAEDYEVLYTIGTGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSE
VNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKER
QYLDEEFVLRVMTQLTLALKECHRRSDLKPANVFLDGKQNVKLGDFTPYY
MSPEQMNNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRI
PYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
Ligand information
Ligand IDWI2
InChIInChI=1S/C17H20N4O3/c1-24-13-4-2-3-12(9-13)14-10-19-15(18)16(20-14)21-7-5-11(6-8-21)17(22)23/h2-4,9-11H,5-8H2,1H3,(H2,18,19)(H,22,23)
InChIKeyDXJSLXVHZRWEMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3
CACTVS 3.352COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
OpenEye OEToolkits 1.6.1COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N
FormulaC17 H20 N4 O3
Name1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
ChEMBLCHEMBL1236707
DrugBank
ZINCZINC000058650189
PDB chain2xke Chain A Residue 1280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xke Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
Resolution2.203 Å
Binding residue
(original residue number in PDB)		I14 C22 K37 Y70 M86 C89 G92 F148 D159
Binding residue
(residue number reindexed from 1)		I12 C17 K32 Y65 M81 C84 G87 F134 D145
Annotation score1
Binding affinityMOAD: ic50=4.2uM
PDBbind-CN: -logKd/Ki=5.38,IC50=4.2uM
BindingDB: IC50=4200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) D127 K129 A131 N132 D145 T147
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:2xke, PDBe:2xke, PDBj:2xke
PDBsum2xke
PubMed20936789
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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