Structure of PDB 5xvq Chain A Binding Site BS02

Receptor Information
>5xvq Chain A (length=252) Species: 9544 (Macaca mulatta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTSKDTYLRHFNPRDYLEKYYKSAESQILKHLLENLFKIFCLDGVKGDLL
IDIGSGPTIYQLLSACESFKEIIVTDYSDQNLQELEKWLKKEPEAFDWSP
VVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPLADC
LLSTLCLDAACPDLPTYRRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQ
KFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVGRK
LS
Ligand information
Ligand ID8GC
InChIInChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
InChIKeyLDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[n+]1cccc(c1)C(N)=O
OpenEye OEToolkits 2.0.6C[n+]1cccc(c1)C(=O)N
ACDLabs 12.01C(N)(=O)c1ccc[n+](C)c1
FormulaC7 H9 N2 O
Name3-carbamoyl-1-methylpyridin-1-ium;
1-methylnicotinamide
ChEMBLCHEMBL71733
DrugBankDB11710
ZINCZINC000000155368
PDB chain5xvq Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5xvq Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Resolution2.29 Å
Binding residue
(original residue number in PDB)		Y20 L164 A198 S201 Y204 S213 Y242
Binding residue
(residue number reindexed from 1)		Y16 L155 A189 S192 Y195 S204 Y233
Annotation score5
Binding affinityMOAD: ic50=9uM
PDBbind-CN: -logKd/Ki=5.05,IC50=9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008112 nicotinamide N-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0006769 nicotinamide metabolic process
GO:0032259 methylation
GO:0045722 positive regulation of gluconeogenesis
GO:0090312 positive regulation of protein deacetylation
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5xvq, PDBe:5xvq, PDBj:5xvq
PDBsum5xvq
PubMed28720493
UniProtF7ERX8

[Back to BioLiP]