2026-03-07_00000020
|
ligand
|
21JX
Crystal structure of compound 1 bound to human Nicotinamide N-methyltransferase;
X-ray diffraction 2.34Å
Protein #1
276 residues (93% resolved)
Raw Sequence ...
MGSSHHHHHHSSGLVPRGSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL
Canonical Sequence ...
MGSSHHHHHHSSGLVPRGSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL
Non polymer #2
A1MC7
InChI=1S/C16H20N4OS/c21-15(19-16-18-8-11-22-16)13-4-3-9-20(12-13)10-6-14-5-1-2-7-17-14/h1-2,5,7-8,11,13H,3-4,6,9-10,12H2,(H,18,19,21)/t13-/m0/s1
InChI=1S/C16H20N4OS/c21-15(19-16-18-8-11-22-16)13-4-3-9-20(12-13)10-6-14-5-1-2-7-17-14/h1-2,5,7-8,11,13H,3-4,6,9-10,12H2,(H,18,19,21)/t13-/m0/s1
SMILES: c1ccnc(c1)CCN2CCC[C@@H](C2)C(=O)Nc3nccs3
c1ccnc(c1)CCN2CCC[C@@H](C2)C(=O)Nc3nccs3
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
Biounit #3
monomer
Download coordinates
Biounit #4
monomer
Download coordinates
Tube
Model
Reference
100%