Structure of PDB 6orr Chain A Binding Site BS01

Receptor Information
>6orr Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILK
HLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQ
NLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVL
KCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKP
GGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVIS
QSYSSTMANNEGLFSLVARKL
Ligand information
Ligand IDN37
InChIInChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
InChIKeyQRKSTGPKAQGBDD-GGPTZFPQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CC[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)C#CC(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)C#C[C@@H](CC[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](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O
ACDLabs 12.01c12ncnc(c1ncn2C3OC(C(C3O)O)CC(C#Cc4cccc(c4)C(N)=O)CCC(N)C(O)=O)N
FormulaC24 H27 N7 O6
Name9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine
ChEMBLCHEMBL4591248
DrugBank
ZINC
PDB chain6orr 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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PDB6orr High-Affinity Alkynyl Bisubstrate Inhibitors of NicotinamideN-Methyltransferase (NNMT).
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y11 Y20 Y25 G63 S64 T67 Y69 D85 Y86 S87 C141 D142 V143 T163 L164 A169 S201 Y204 S213
Binding residue
(residue number reindexed from 1)		Y22 Y31 Y36 G74 S75 T78 Y80 D96 Y97 S98 C152 D153 V154 T174 L175 A180 S212 Y215 S224
Annotation score2
Binding affinityMOAD: Ki=500pM
PDBbind-CN: -logKd/Ki=9.30,Ki=0.5nM
BindingDB: Ki=500nM
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:6orr, PDBe:6orr, PDBj:6orr
PDBsum6orr
PubMed31589440
UniProtP40261|NNMT_HUMAN Nicotinamide N-methyltransferase (Gene Name=NNMT)

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