Structure of PDB 5yjf Chain B Binding Site BS01

Receptor Information
>5yjf Chain B (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 IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5yjf Chain B Residue 301 [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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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)		F15 Y20 Y25 G63 S64 G65 T67 D85 Y86 N90 D142 V143 T163 C165 A169
Binding residue
(residue number reindexed from 1)		F11 Y16 Y21 G59 S60 G61 T63 D81 Y82 N86 D138 V139 T159 C161 A165
Annotation score5
Binding affinityBindingDB: IC50=35300nM
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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