Structure of PDB 6ck3 Chain A Binding Site BS01

Receptor Information
>6ck3 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 IDF67
InChIInChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)/t8-/m1/s1
InChIKeyOWEDOBFUVPKBNA-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1c2cc(ccc2C(=O)N1)Nc3ccncn3
CACTVS 3.385C[CH]1NC(=O)c2ccc(Nc3ccncn3)cc12
ACDLabs 12.01O=C1c2c(C(N1)C)cc(cc2)Nc3ccncn3
CACTVS 3.385C[C@H]1NC(=O)c2ccc(Nc3ccncn3)cc12
OpenEye OEToolkits 2.0.6CC1c2cc(ccc2C(=O)N1)Nc3ccncn3
FormulaC13 H12 N4 O
Name(3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one
ChEMBL
DrugBank
ZINC
PDB chain6ck3 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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PDB6ck3 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M162 D226
Binding residue
(residue number reindexed from 1)		M93 D157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.35,IC50=45nM
BindingDB: IC50=550nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6ck3, PDBe:6ck3, PDBj:6ck3
PDBsum6ck3
PubMed29526098
UniProtQ9HBH9|MKNK2_HUMAN MAP kinase-interacting serine/threonine-protein kinase 2 (Gene Name=MKNK2)

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