2025-09-13_00000043|ligand|9DGD

Tetrahydroprotoberberine N-methyltransferase in complex with boldine and SAH; X-ray diffraction 1.80Å
Protein #1 383 residues (87% resolved)

MGSSHHHHHHGTGSYITSLYKKAGWMGSNEAQVKKESIGEIMGKLMQGEIGDEELSKRIKEIFGKRLQWGYKPTHQQQLAFNLDFIKSLKEMDMSGEIDTMNEETYELPSAFLEAAFGKTIKQSGCYFKDETTTIDEAEEASHELYCERAQIKDGQTVLDIGCGQGGLVLHIAQKYKNCHVTGLTNSKAQKNYILMQAEKLQLSNVDVILADVTKHESDKTYDRILVIETIEHMKNIQLFMKKLSTWMTEDSLLFVDHICHKTFSHHFEAIDEDDWYSGFIFPKGCVTILSASALLYFQDDVTILDHWVVNGMHMARSVDAWRKKLDKNMELAREILLPGLGSKEAVNGVITHIRTFCMGGYEQFSYNNGEEWMVAQMLFKKK

MGSSHHHHHHGTGSYITSLYKKAGWMGSNEAQVKKESIGEIMGKLMQGEIGDEELSKRIKEIFGKRLQWGYKPTHQQQLAFNLDFIKSLKEMDMSGEIDTMNEETYELPSAFLEAAFGKTIKQSGCYFKDETTTIDEAEEASHELYCERAQIKDGQTVLDIGCGQGGLVLHIAQKYKNCHVTGLTNSKAQKNYILMQAEKLQLSNVDVILADVTKHESDKTYDRILVIETIEHMKNIQLFMKKLSTWMTEDSLLFVDHICHKTFSHHFEAIDEDDWYSGFIFPKGCVTILSASALLYFQDDVTILDHWVVNGMHMARSVDAWRKKLDKNMELAREILLPGLGSKEAVNGVITHIRTFCMGGYEQFSYNNGEEWMVAQMLFKKK
Non polymer #2 GHT

InChI=1S/C19H19NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h6-9,21-22H,4-5H2,1-3H3

CN1CCc2cc(c(c3c2c1cc4c3cc(c(c4)O)OC)OC)O
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