2025-09-13_00000045|ligand|9DGF

Tetrahydroprotoberberine N-methyltransferase product complex with N-methyltetrahydropalmatine and SAH; X-ray diffraction 1.85Å
Protein #1 383 residues (89% resolved)

MGSSHHHHHHGTGSYITSLYKKAGWMGSNEAQVKKESIGEIMGKLMQGEIGDEELSKRIKEIFGKRLQWGYKPTHQQQLAFNLDFIKSLKEMDMSGEIDTMNEETYELPSAFLEAAFGKTIKQSGCYFKDETTTIDEAEEASHELYCERAQIKDGQTVLDIGCGQGGLVLHIAQKYKNCHVTGLTNSKAQKNYILMQAEKLQLSNVDVILADVTKHESDKTYDRILVIETIEHMKNIQLFMKKLSTWMTEDSLLFVDHICHKTFSHHFEAIDEDDWYSGFIFPKGCVTILSASALLYFQDDVTILDHWVVNGMHMARSVDAWRKKLDKNMELAREILLPGLGSKEAVNGVITHIRTFCMGGYEQFSYNNGEEWMVAQMLFKKK

MGSSHHHHHHGTGSYITSLYKKAGWMGSNEAQVKKESIGEIMGKLMQGEIGDEELSKRIKEIFGKRLQWGYKPTHQQQLAFNLDFIKSLKEMDMSGEIDTMNEETYELPSAFLEAAFGKTIKQSGCYFKDETTTIDEAEEASHELYCERAQIKDGQTVLDIGCGQGGLVLHIAQKYKNCHVTGLTNSKAQKNYILMQAEKLQLSNVDVILADVTKHESDKTYDRILVIETIEHMKNIQLFMKKLSTWMTEDSLLFVDHICHKTFSHHFEAIDEDDWYSGFIFPKGCVTILSASALLYFQDDVTILDHWVVNGMHMARSVDAWRKKLDKNMELAREILLPGLGSKEAVNGVITHIRTFCMGGYEQFSYNNGEEWMVAQMLFKKK
Non polymer #2 A1A4J

InChI=1S/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23-/m0/s1

C[N@@+]12CCc3cc(c(cc3[C@@H]1Cc4ccc(c(c4C2)OC)OC)OC)OC
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

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
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Reference