2026-03-07_00000024|ligand|21NL

Crystal structure of compound 12 bound to human Nicotinamide N-methyltransferase; X-ray diffraction 2.01Å
Protein #1 276 residues (93% resolved)

MGSSHHHHHHSSGLVPRGSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL

MGSSHHHHHHSSGLVPRGSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL
Non polymer #2 A1MDB

InChI=1S/C18H22N4O2S/c19-16(23)13-4-1-3-12(9-13)11-21-15-6-2-5-14(10-15)17(24)22-18-20-7-8-25-18/h1,3-4,7-9,14-15,21H,2,5-6,10-11H2,(H2,19,23)(H,20,22,24)/t14-,15+/m0/s1

c1cc(cc(c1)C(=O)N)CN[C@@H]2CCC[C@@H](C2)C(=O)Nc3nccs3
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Reference