Structure of PDB 2iip Chain D Binding Site BS01

Receptor Information
>2iip Chain D (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFTSKDTYLSHFNPRDYLEKYYSAESQILKHLLKNLFKIFCLDGVKGDLL
IDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSP
VVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADC
VLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQ
KFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARK
L
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 chain2iip Chain D Residue 4004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iip The Crystal Structure of Human Nicotinamide N-methyltransferase in complex with SAH
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y11 Y20 Y25 G63 S64 T67 Y69 D85 Y86 N90 D142 V143 T163 L164 A169
Binding residue
(residue number reindexed from 1)		Y8 Y17 Y22 G54 S55 T58 Y60 D76 Y77 N81 D133 V134 T154 L155 A160
Annotation score5
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:2iip, PDBe:2iip, PDBj:2iip
PDBsum2iip
PubMed
UniProtP40261|NNMT_HUMAN Nicotinamide N-methyltransferase (Gene Name=NNMT)

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