Structure of PDB 5xvk Chain A Binding Site BS02

Receptor Information
>5xvk Chain A (length=261) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFTSKDTYLSHFNPRDYLEKYYSFGSRHCAENEILRHLLKNLFKIFCLGA
VKGELLIDIGSGPTIYQLLSACESFTEIIVSDYTDQNLWELQKWLKKEPG
AFDWSPVVTYVCDLEGNRMKGPEKEEKLRRAIKQVLKCDVTQSQPLGGVS
LPPADCLLSTLCLDAACPDLPAYRTALRNLGSLLKPGGFLVMVDALKSSY
YMIGEQKFSSLPLGWETVRDAVEEAGYTIEQFEVISQNYSSTTSNNEGLF
SLVGRKPGRSE
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 chain5xvk Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xvk Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Resolution1.88 Å
Binding residue
(original residue number in PDB)		Y24 L164 A198 S201 Y204 S213 Y242
Binding residue
(residue number reindexed from 1)		Y21 L161 A195 S198 Y201 S210 Y239
Annotation score5
Binding affinityMOAD: ic50=9uM
PDBbind-CN: -logKd/Ki=5.05,IC50=9uM
Enzymatic activity
Enzyme Commision number 2.1.1.1: nicotinamide N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008112 nicotinamide N-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0006769 nicotinamide metabolic process
GO:0009410 response to xenobiotic stimulus
GO:0031100 animal organ regeneration
GO:0032259 methylation
GO:0045722 positive regulation of gluconeogenesis
GO:0090312 positive regulation of protein deacetylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xvk, PDBe:5xvk, PDBj:5xvk
PDBsum5xvk
PubMed28720493
UniProtO55239|NNMT_MOUSE Nicotinamide N-methyltransferase (Gene Name=Nnmt)

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