Structure of PDB 5yjf Chain A Binding Site BS02

Receptor Information
>5yjf Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGV
KGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAA
FDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPL
PPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYY
MIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFS
LVARKL
Ligand information
Ligand ID8WO
InChIInChI=1S/C8H12N2O2/c1-10-5-6(8(9)11)3-4-7(10)12-2/h3-4H,5H2,1-2H3,(H2,9,11)
InChIKeyXDTUJYQFSMEIJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC1=CC=C(CN1C)C(N)=O
OpenEye OEToolkits 2.0.6CN1CC(=CC=C1OC)C(=O)N
FormulaC8 H12 N2 O2
Name6-methoxy-1-methyl-2H-pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5yjf 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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PDB5yjf A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		Y20 Y24 L164 A198 S201 Y204 S213 Y242
Binding residue
(residue number reindexed from 1)		Y16 Y20 L160 A194 S197 Y200 S209 Y238
Annotation score1
Binding affinityMOAD: ic50=1.8uM
PDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
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
GO:0030760 pyridine N-methyltransferase activity
Biological Process
GO:0006769 nicotinamide metabolic process
GO:0009410 response to xenobiotic stimulus
GO:0031100 animal organ regeneration
GO:0032259 methylation
GO:0034356 NAD biosynthesis via nicotinamide riboside salvage pathway
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:5yjf, PDBe:5yjf, PDBj:5yjf
PDBsum5yjf
PubMed29483571
UniProtP40261|NNMT_HUMAN Nicotinamide N-methyltransferase (Gene Name=NNMT)

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