2025-05-10_00000259|ligand|9GVW

NNMT-SAH IN COMPLEX WITH 4; X-ray diffraction 1.24Å

Protein #1 279 residues (91% resolved)

Raw Sequence ...

HNHNHNHNHNHNAAAENLYFQSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL

Canonical Sequence ...

Non polymer #2 A1IPO

InChI=1S/C8H11NO/c1-6-7(2)9-5-4-8(6)10-3/h4-5H,1-3H3

SMILES: Cc1c(nccc1OC)C

Cc1c(nccc1OC)C

Non polymer #3 SAH

InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N

Biounit #1 monomer

Biounit #2 monomer

Reference