Structure of PDB 7nbq Chain D Binding Site BS02

Receptor Information
>7nbq Chain D (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFTSKDTYLSHFNPRDYLEKYYKFGSAESQILKHLLKNLFKIFCLDGVKG
DLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFD
WSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPP
ADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMI
GEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLV
ARKLS
Ligand information
Ligand IDU72
InChIInChI=1S/C12H15N3/c1-14-8-10-5-2-4-9-6-3-7-15(11(9)10)12(14)13/h2,4-5,13H,3,6-8H2,1H3/b13-12+
InChIKeySTPBYFBWXRKLRN-OUKQBFOZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C/1\N(Cc2cccc3c2N1CCC3)C
CACTVS 3.385CN1Cc2cccc3CCCN(C1=N)c23
OpenEye OEToolkits 2.0.7CN1Cc2cccc3c2N(C1=N)CCC3
FormulaC12 H15 N3
Name2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine;
3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine
ChEMBL
DrugBank
ZINC
PDB chain7nbq Chain D Residue 4002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7nbq Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Resolution2.479 Å
Binding residue
(original residue number in PDB)		Y20 L164 A198 S201 Y204 S213 Y242 A247
Binding residue
(residue number reindexed from 1)		Y17 L158 A192 S195 Y198 S207 Y236 A241
Annotation score1
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:7nbq, PDBe:7nbq, PDBj:7nbq
PDBsum7nbq
PubMed33668468
UniProtP40261|NNMT_HUMAN Nicotinamide N-methyltransferase (Gene Name=NNMT)

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