Structure of PDB 5xvq Chain B Binding Site BS02

Receptor Information
>5xvq Chain B (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 B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 S201 Y204 S213 Y242
Binding residue
(residue number reindexed from 1)		Y16 L155 S192 Y195 S204 Y233
Annotation score5
Binding affinityMOAD: 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

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Cellular Component
External links
PDB RCSB:5xvq, PDBe:5xvq, PDBj:5xvq
PDBsum5xvq
PubMed28720493
UniProtF7ERX8

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