2026-03-07_00000022|ligand|21LN

Crystal structure of compound 2 bound to human Nicotinamide N-methyltransferase; X-ray diffraction 2.01Å
Protein #1 276 residues (92% resolved)

MGSSHHHHHHSSGLVPRGSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL

MGSSHHHHHHSSGLVPRGSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL
Non polymer #2 A1MC9

InChI=1S/C17H21N5O2S/c18-15(23)12-3-5-19-14(10-12)4-8-22-7-1-2-13(11-22)16(24)21-17-20-6-9-25-17/h3,5-6,9-10,13H,1-2,4,7-8,11H2,(H2,18,23)(H,20,21,24)/t13-/m0/s1

c1cnc(cc1C(=O)N)CCN2CCC[C@@H](C2)C(=O)Nc3nccs3
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Reference