Structure of PDB 6ck6 Chain A Binding Site BS02

Receptor Information
>6ck6 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 IDN45
InChIInChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
InChIKeyHKTBYUWLRDZAJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
CACTVS 3.385CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
OpenEye OEToolkits 2.0.6CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3
FormulaC17 H20 N6 O2
Name6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
ChEMBLCHEMBL4073443
DrugBankDB15219
ZINCZINC000575623807
PDB chain6ck6 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ck6 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
Resolution3.32 Å
Binding residue
(original residue number in PDB)		L90 K113 F159 M162 G165 N210 L212 C225 D226
Binding residue
(residue number reindexed from 1)		L21 K44 F90 M93 G96 N141 L143 C156 D157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=1.0nM
BindingDB: IC50=1.000000nM,Ki=3.0nM
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
View graph for
Biological Process
External links
PDB RCSB:6ck6, PDBe:6ck6, PDBj:6ck6
PDBsum6ck6
PubMed29526098
UniProtQ9HBH9|MKNK2_HUMAN MAP kinase-interacting serine/threonine-protein kinase 2 (Gene Name=MKNK2)

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