Structure of PDB 7bkg Chain B Binding Site BS02

Receptor Information
>7bkg Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFHSAESQILKHLLK
NLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQE
LEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDV
TQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFL
VIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYS
STMANNEGLFSLVARKLS
Ligand information
Ligand IDU0Z
InChIInChI=1S/C10H10N2S/c11-10-12-6-2-4-7-3-1-5-8(13-10)9(7)12/h1,3,5,11H,2,4,6H2/b11-10+
InChIKeyJHKKLXTWYNAHPM-ZHACJKMWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)SC(=N)N3CCC2
OpenEye OEToolkits 2.0.7[H]/N=C/1\N2CCCc3c2c(ccc3)S1
CACTVS 3.385N=C1Sc2cccc3CCCN1c23
FormulaC10 H10 N2 S
Name5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline;
3-Thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-imine
ChEMBL
DrugBank
ZINC
PDB chain7bkg Chain B Residue 4002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bkg Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Resolution2.326 Å
Binding residue
(original residue number in PDB)		Y20 Y24 L164 D167 A168 A198 S201 Y204 S213 Y242
Binding residue
(residue number reindexed from 1)		Y30 Y34 L171 D174 A175 A205 S208 Y211 S220 Y249
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7bkg, PDBe:7bkg, PDBj:7bkg
PDBsum7bkg
PubMed33668468
UniProtP40261|NNMT_HUMAN Nicotinamide N-methyltransferase (Gene Name=NNMT)

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