Structure of PDB 2xkc Chain A Binding Site BS01

Receptor Information
>2xkc Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAEDYEVLYTIGTYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVS
EVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKE
RQYLDEEFVLRVMTQLTLALKECHRRSLKPANVFLDGKQNVKLGDGTPYY
MSPEQMNRNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRR
IPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
Ligand information
Ligand ID4VQ
InChIInChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
InChIKeyAOAAZBKGFGSOFM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
ACDLabs 10.04O=C(O)c1ccc(cc1C)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(c(C)c3)C(O)=O
FormulaC21 H21 N3 O5
Name4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid
ChEMBLCHEMBL1230337
DrugBank
ZINCZINC000058632788
PDB chain2xkc 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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PDB2xkc Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I14 C22 V35 K37 M86 C89 G92 F148 G158
Binding residue
(residue number reindexed from 1)		I12 C18 V31 K33 M82 C85 G88 F134 G144
Annotation score1
Binding affinityMOAD: ic50=2.6uM
PDBbind-CN: -logKd/Ki=5.59,IC50=2.6uM
BindingDB: IC50=2300nM
Enzymatic activity
Catalytic site (original residue number in PDB) K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) 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:2xkc, PDBe:2xkc, PDBj:2xkc
PDBsum2xkc
PubMed20936789
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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