Structure of PDB 6cj5 Chain A Binding Site BS01

Receptor Information
>6cj5 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 IDF4G
InChIInChI=1S/C13H10N4O/c14-12(18)10-4-2-6-17-11(8-16-13(10)17)9-3-1-5-15-7-9/h1-8H,(H2,14,18)
InChIKeyWEFADYMRJJMXCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1c2n(ccc1)c(cn2)c3cnccc3
OpenEye OEToolkits 2.0.6c1cc(cnc1)c2cnc3n2cccc3C(=O)N
CACTVS 3.385NC(=O)c1cccn2c(cnc12)c3cccnc3
FormulaC13 H10 N4 O
Name3-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxamide
ChEMBLCHEMBL4091092
DrugBank
ZINC
PDB chain6cj5 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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PDB6cj5 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L90 A111 M162 G165 C225 D226
Binding residue
(residue number reindexed from 1)		L21 A42 M93 G96 C156 D157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.19,IC50=6.4uM
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
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Biological Process
External links
PDB RCSB:6cj5, PDBe:6cj5, PDBj:6cj5
PDBsum6cj5
PubMed29526098
UniProtQ9HBH9|MKNK2_HUMAN MAP kinase-interacting serine/threonine-protein kinase 2 (Gene Name=MKNK2)

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