2025-05-10_00000161|ligand|9C3X

Crystal structure of biphenyl synthase from Malus domestica complexed with triketide-CoA mimetic; X-ray diffraction 1.45Å
Protein #1 390 residues (97% resolved)

GSMAPLVKNEPQHAKILAIGTANPPNVYHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLDVRQDICNIEVPKLGQEAALKAIKEWGQPISRITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAG(CSD)YAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVVNIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKKKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSESIRC

GSMAPLVKNEPQHAKILAIGTANPPNVYHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLDVRQDICNIEVPKLGQEAALKAIKEWGQPISRITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAGCYAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVVNIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKKKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSESIRC
Non polymer #2 A1AUA

InChI=1S/C32H47N8O18P3/c1-32(2,27(45)30(46)36-12-11-23(43)35-14-13-34-22(42)10-6-9-20(41)19-7-4-3-5-8-19)16-55-61(52,53)58-60(50,51)54-15-21-26(57-59(47,48)49)25(44)31(56-21)40-18-39-24-28(33)37-17-38-29(24)40/h3-5,7-8,17-18,21,25-27,31,44-45H,6,9-16H2,1-2H3,(H,34,42)(H,35,43)(H,36,46)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/t21-,25-,26-,27+,31-/m1/s1

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CCCC(=O)c4ccccc4)O
Non polymer #3 BU4

InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1

C[C@H](CCO)O
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Reference