Structure of PDB 5yji Chain A Binding Site BS02
Receptor Information
>5yji Chain A (length=256) Species:
10090
(Mus musculus) [
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FTSKDTYLSHFNPRDYLEKYYSFGSRHCAENEILRHLLKNLFKIFCLGAV
KGELLIDIGSGPTIYQLLSACESFTEIIVSDYTDQNLWELQKWLKKEPGA
FDWSPVVTYVCDLEGNRMKGPEKEEKLRRAIKQVLKCDVTQSQPLGGVSL
PPADCLLSTLCLDAACPDLPAYRTALRNLGSLLKPGGFLVMVDALKSSYY
MIGEQKFSSLPLGWETVRDAVEEAGYTIEQFEVISQNYSSTTSNNEGLFS
LVGRKP
Ligand information
Ligand ID
8WO
InChI
InChI=1S/C8H12N2O2/c1-10-5-6(8(9)11)3-4-7(10)12-2/h3-4H,5H2,1-2H3,(H2,9,11)
InChIKey
XDTUJYQFSMEIJT-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
COC1=CC=C(CN1C)C(N)=O
OpenEye OEToolkits 2.0.6
CN1CC(=CC=C1OC)C(=O)N
Formula
C8 H12 N2 O2
Name
6-methoxy-1-methyl-2H-pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain
5yji Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
5yji
A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Resolution
1.99 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 score
1
Binding affinity
MOAD
: ic50=5uM
PDBbind-CN
: -logKd/Ki=5.30,IC50=5.0uM
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5yji
,
PDBe:5yji
,
PDBj:5yji
PDBsum
5yji
PubMed
29483571
UniProt
O55239
|NNMT_MOUSE Nicotinamide N-methyltransferase (Gene Name=Nnmt)
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