Structure of PDB 6cki Chain A Binding Site BS01

Receptor Information
>6cki Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSTDSFSGRFEDVYQLQEDVLGEGAHARVQTCINLITSQEYAVKIIEKQP
GHIRSRVFREVEMLYQCQGHRNVLELIEFFEEEDRFYLVFEKMRGGSILS
HIHKRRHFNELEASVVVQDVASALDFLHNKGIAHRDLKPENILCEHPNQV
SPVKICDFGGSAEYMAPEVVEAFSEEASIYDKRCDLWSLGVILYILLSGY
PPFVGRCCGACPACQNMLFESIQEGKYEFPDKDWAHISCAAKDLISKLLV
RDAKQRLSAAQVLQHPWVQGC
Ligand information
Ligand IDFZJ
InChIInChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16)
InChIKeyYUDKTFUCCPOVGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C
OpenEye OEToolkits 2.0.6CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C
CACTVS 3.385CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
FormulaC13 H13 N5 O2
Name3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
ChEMBLCHEMBL4071021
DrugBank
ZINC
PDB chain6cki Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cki Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		V98 A111 K161 M162 L212 C225 D226
Binding residue
(residue number reindexed from 1)		V29 A42 K92 M93 L143 C156 D157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,IC50=57nM
BindingDB: IC50=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 N210 D226 S253
Catalytic site (residue number reindexed from 1) D136 K138 N141 D157 S161
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
View graph for
Biological Process
External links
PDB RCSB:6cki, PDBe:6cki, PDBj:6cki
PDBsum6cki
PubMed29526098
UniProtQ9HBH9|MKNK2_HUMAN MAP kinase-interacting serine/threonine-protein kinase 2 (Gene Name=MKNK2)

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