Structure of PDB 5xvq Chain B Binding Site BS01

Receptor Information
>5xvq Chain B (length=252) Species: 9544 (Macaca mulatta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTSKDTYLRHFNPRDYLEKYYKSAESQILKHLLENLFKIFCLDGVKGDLL
IDIGSGPTIYQLLSACESFKEIIVTDYSDQNLQELEKWLKKEPEAFDWSP
VVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPLADC
LLSTLCLDAACPDLPTYRRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQ
KFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVGRK
LS
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 chain5xvq Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xvq Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Resolution2.29 Å
Binding residue
(original residue number in PDB)		Y11 Y20 Y25 G63 S64 G65 T67 Y69 D85 Y86 N90 C141 D142 V143 T163 L164 C165 A169
Binding residue
(residue number reindexed from 1)		Y7 Y16 Y21 G54 S55 G56 T58 Y60 D76 Y77 N81 C132 D133 V134 T154 L155 C156 A160
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008112 nicotinamide N-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0006769 nicotinamide metabolic process
GO:0032259 methylation
GO:0045722 positive regulation of gluconeogenesis
GO:0090312 positive regulation of protein deacetylation
Cellular Component
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:5xvq, PDBe:5xvq, PDBj:5xvq
PDBsum5xvq
PubMed28720493
UniProtF7ERX8

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