Structure of PDB 6chh Chain B Binding Site BS01

Receptor Information
>6chh Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKHSAESQILKHLLKNL
FKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELE
KWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQ
SQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVI
MDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSST
MANNEGLFSLVARKLSR
Ligand information
Ligand IDF0P
InChIInChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(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/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
InChIKeyHSCPXDPGPWYINM-NMNPZVDOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N)CCN(CCC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N)CCN(CCCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=O)CCc4cccc(C(N)=O)c4)N
CACTVS 3.385N[CH](CCCN(CCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
FormulaC24 H32 N8 O6
Name(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
ChEMBLCHEMBL4067973
DrugBank
ZINC
PDB chain6chh Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6chh Discovery of Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT).
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y11 Y20 Y25 G63 S64 T67 Y69 D85 Y86 N90 C141 D142 V143 T163 L164 C165 A169 S201 Y204 S213 Y242
Binding residue
(residue number reindexed from 1)		Y20 Y29 Y34 G68 S69 T72 Y74 D90 Y91 N95 C146 D147 V148 T168 L169 C170 A174 S206 Y209 S218 Y247
Annotation score2
Binding affinityBindingDB: Ki=89nM,IC50=4360nM,Kd=2700nM
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:6chh, PDBe:6chh, PDBj:6chh
PDBsum6chh
PubMed29320176
UniProtP40261|NNMT_HUMAN Nicotinamide N-methyltransferase (Gene Name=NNMT)

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