Structure of PDB 6cje Chain A Binding Site BS01

Receptor Information
>6cje Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STDSFSGRFEDVYQLQEDVLGEGAHARVQTCINLITSQEYAVKIIEKQPG
HIRSRVFREVEMLYQCQGHRNVLELIEFFEEEDRFYLVFEKMRGGSILSH
IHKRRHFNELEASVVVQDVASALDFLHNKGIAHRDLKPENILCEHPNQVS
PVKICDFGPCGSAEYMAPEVVEAFSEEASIYDKRCDLWSLGVILYILLSG
YPPFVGRCCGACPACQNMLFESIQEGKYEFPDKDWAHISCAAKDLISKLL
VRDAKQRLSAAQVLQHPWVQGC
Ligand information
Ligand IDF4A
InChIInChI=1S/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-12-9-11(15-5-14-9)16-6-17-12/h1-6H,(H2,13,19)(H2,14,15,16,17,18)
InChIKeyHNZGNBCVBQTPNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1ccc(cc1)Nc2ncnc3c2ncn3
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2
CACTVS 3.385NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
FormulaC12 H10 N6 O
Name4-[(9H-purin-6-yl)amino]benzamide
ChEMBLCHEMBL1241463
DrugBank
ZINCZINC000006422975
PDB chain6cje 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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PDB6cje Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
Resolution3.36 Å
Binding residue
(original residue number in PDB)		K113 M162 L212 C225 D226
Binding residue
(residue number reindexed from 1)		K43 M92 L142 C155 D156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.22,IC50=0.06uM
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 S162
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:6cje, PDBe:6cje, PDBj:6cje
PDBsum6cje
PubMed29526098
UniProtQ9HBH9|MKNK2_HUMAN MAP kinase-interacting serine/threonine-protein kinase 2 (Gene Name=MKNK2)

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