Structure of PDB 7nbm Chain A Binding Site BS01

Receptor Information
>7nbm Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFHSAESQILKHLL
KNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQ
ELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCD
VTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGF
LVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSY
SSTMANNEGLFSLVARKL
Ligand information
Ligand IDU7K
InChIInChI=1S/C27H29N5O2S/c1-27(34,18-29-26-32-12-4-7-19-5-3-9-23(35-26)24(19)32)25(33)31-15-13-30(14-16-31)22-8-2-6-20-17-28-11-10-21(20)22/h2-3,5-6,8-11,17,34H,4,7,12-16,18H2,1H3/b29-26+/t27-/m0/s1
InChIKeyQZFUDKGJJOEDLX-PTRKPBRWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CN=C1N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5ccnc6)O
OpenEye OEToolkits 2.0.7C[C@](C/N=C/1\N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5ccnc6)O
CACTVS 3.385C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56
CACTVS 3.385C[C](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56
FormulaC27 H29 N5 O2 S
Name(E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one;
(2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7nbm Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nbm Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Resolution2.691 Å
Binding residue
(original residue number in PDB)		K8 Y11 F15 Y20 D85 Y86 D142 V143 L164 A168 A169 Y204 Y242
Binding residue
(residue number reindexed from 1)		K19 Y22 F26 Y31 D93 Y94 D150 V151 L172 A176 A177 Y212 Y250
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:7nbm, PDBe:7nbm, PDBj:7nbm
PDBsum7nbm
PubMed33668468
UniProtP40261|NNMT_HUMAN Nicotinamide N-methyltransferase (Gene Name=NNMT)

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