2026-08-29_00000173|ligand|9SH7

Crystal structure of DENV3 NS5 methyltransferase domain in complex with TO335 inhibitor; X-ray diffraction 1.45Å
Protein #1 258 residues (100% resolved)

SGETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDLGAGTR

SGETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDLGAGTR
Non polymer #2 A1JNS

InChI=1S/C24H29FN10O5/c25-14-3-1-2-13(6-14)7-34-9-15(31-32-34)8-33(5-4-16(26)24(38)39)10-17-19(36)20(37)23(40-17)35-12-30-18-21(27)28-11-29-22(18)35/h1-3,6,9,11-12,16-17,19-20,23,36-37H,4-5,7-8,10,26H2,(H,38,39)(H2,27,28,29)/t16-,17+,19+,20+,23+/m0/s1

c1cc(cc(c1)F)Cn2cc(nn2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)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