2026-03-07_00000023|ligand|21NJ

Crystal structure of compound 10 bound to human Nicotinamide N-methyltransferase; X-ray diffraction 2.26Å
Protein #1 276 residues (92% resolved)

MGSSHHHHHHSSGLVPRGSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL

MGSSHHHHHHSSGLVPRGSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL
Non polymer #2 A1MDA

InChI=1S/C20H22N4O2S/c25-19(22-16-7-3-8-17-18(16)27-20(26)23-17)14-5-4-11-24(13-14)12-9-15-6-1-2-10-21-15/h1-3,6-8,10,14H,4-5,9,11-13H2,(H,22,25)(H,23,26)/t14-/m0/s1

c1ccnc(c1)CCN2CCC[C@@H](C2)C(=O)Nc3cccc4c3SC(=O)N4
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Reference