Structure of PDB 6pve Chain D Binding Site BS01

Receptor Information
>6pve Chain D (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 IDOZP
InChIInChI=1S/C24H32N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,2,4,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23-/m0/s1
InChIKeyVSETVFOQAVXGIV-LWXSJTDASA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](CCN(CCCc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385N[CH](CCN(CCCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)CCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01c12c(ncnc1n(cn2)C4C(C(C(CN(CCC(N)C(O)=O)CCCc3cccc(c3)C(N)=O)O4)O)O)N
FormulaC24 H32 N8 O6
Name9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain6pve Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pve Novel Propargyl-Linked Bisubstrate Analogues as Tight-Binding Inhibitors for NicotinamideN-Methyltransferase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y11 Y20 Y24 Y25 G63 S64 G65 T67 Y69 D85 Y86 N90 D142 T163 L164 C165 A169 A198 S201 Y204 S213 Y242
Binding residue
(residue number reindexed from 1)		Y7 Y16 Y20 Y21 G59 S60 G61 T63 Y65 D81 Y82 N86 D138 T159 L160 C161 A165 A194 S197 Y200 S209 Y238
Annotation score2
Binding affinityMOAD: Ki=43nM
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:6pve, PDBe:6pve, PDBj:6pve
PDBsum6pve
PubMed31724854
UniProtP40261|NNMT_HUMAN Nicotinamide N-methyltransferase (Gene Name=NNMT)

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