2025-12-06_00000177|ligand|9N1V

High-resolution crystal structure of methyl-2,3-diamino propanoic acid-AMS inhibitor bound adenylation domain (A3) from Sulfazecin nonribosomal peptide synthetase SulM; X-ray diffraction 1.30Å
Protein #1 429 residues (98% resolved)

GHMGGIPLSCVTRQGDLRLGRHLVPHLFEDHAAATPERRALVYNDRAYSYDQLNRAANRIANRLMQAFPELGTDSLVGVRIARSDRLALTVLAIWKIGAAYIPIDPVLPAQRMHDMLDLAGAKALIVDASVAAAEPAVAGMPRIVFDDLVMDDPLLEDNPEVHLSGNDLSYVLFTSGSTGKPKGAMIEHIGMLNNIANKALDLAMDEDSRVAQNASMSFDVSVWQMFIALTKGGTTFVYDDRVVNDIAGLIQRMHTDSLTILEVVPTYLQALVEYMEEHPDCPRPAALTFMMVNGETVDAALLKRWFALCPASKVINAYGPTEASDDITHHIMSPGDEIVNPVPIGRALANFDIYIVDDELRPVPIGTRGEIVVTGVGVGRGYVGMAGVTAQAFVKSPFPDRYKGRLYRTGDLGAMREDGVLMFHGRKD

GHMGGIPLSCVTRQGDLRLGRHLVPHLFEDHAAATPERRALVYNDRAYSYDQLNRAANRIANRLMQAFPELGTDSLVGVRIARSDRLALTVLAIWKIGAAYIPIDPVLPAQRMHDMLDLAGAKALIVDASVAAAEPAVAGMPRIVFDDLVMDDPLLEDNPEVHLSGNDLSYVLFTSGSTGKPKGAMIEHIGMLNNIANKALDLAMDEDSRVAQNASMSFDVSVWQMFIALTKGGTTFVYDDRVVNDIAGLIQRMHTDSLTILEVVPTYLQALVEYMEEHPDCPRPAALTFMMVNGETVDAALLKRWFALCPASKVINAYGPTEASDDITHHIMSPGDEIVNPVPIGRALANFDIYIVDDELRPVPIGTRGEIVVTGVGVGRGYVGMAGVTAQAFVKSPFPDRYKGRLYRTGDLGAMREDGVLMFHGRKD
Non polymer #2 A1BVA

InChI=1S/C14H22N8O7S/c1-5(15)7(16)13(25)21-30(26,27)28-2-6-9(23)10(24)14(29-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-7,9-10,14,23-24H,2,15-16H2,1H3,(H,21,25)(H2,17,18,19)/t5-,6-,7+,9-,10-,14-/m1/s1

C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)N
Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #4 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
Download coordinates
Reference