Structure of PDB 6cjw Chain A Binding Site BS01

Receptor Information
>6cjw Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STDSFSGRFEDVYQLQEDVLGEGAHARVQTCINLITSQEYAVKIIEKQPG
HIRSRVFREVEMLYQCQGHRNVLELIEFFEEEDRFYLVFEKMRGGSILSH
IHKRRHFNELEASVVVQDVASALDFLHNKGIAHRDLKPENILCEHPNQVS
PVKICDFGGSAEYMAPEVVEAFSEEASIYDKRCDLWSLGVILYILLSGYP
PFVGRCCGACPACQNMLFESIQEGKYEFPDKDWAHISCAAKDLISKLLVR
DAKQRLSAAQVLQHPWVQGC
Ligand information
Ligand IDFYV
InChIInChI=1S/C11H8N4/c1-2-11-13-8-10(15(11)14-5-1)9-3-6-12-7-4-9/h1-8H
InChIKeyJVTKTZKSPATBCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385c1cnn2c(c1)ncc2c3ccncc3
OpenEye OEToolkits 2.0.6c1cc2ncc(n2nc1)c3ccncc3
ACDLabs 12.01c1cc(ccn1)c2n3c(nc2)cccn3
FormulaC11 H8 N4
Name3-(pyridin-4-yl)imidazo[1,2-b]pyridazine
ChEMBLCHEMBL1240591
DrugBank
ZINCZINC000042827388
PDB chain6cjw 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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PDB6cjw Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
Resolution3.38 Å
Binding residue
(original residue number in PDB)		L90 A111 L143 M162 G165
Binding residue
(residue number reindexed from 1)		L20 A41 L73 M92 G95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 N210 D226 S253
Catalytic site (residue number reindexed from 1) D135 K137 N140 D156 S160
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:6cjw, PDBe:6cjw, PDBj:6cjw
PDBsum6cjw
PubMed29526098
UniProtQ9HBH9|MKNK2_HUMAN MAP kinase-interacting serine/threonine-protein kinase 2 (Gene Name=MKNK2)

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