2025-05-10_00000162|ligand|9C3Y

Crystal structure of biphenyl synthase from Malus domestica complexed with tetraketide-CoA mimetic; X-ray diffraction 1.19Å
Protein #1 390 residues (97% resolved)

GSMAPLVKNEPQHAKILAIGTANPPNVYHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLDVRQDICNIEVPKLGQEAALKAIKEWGQPISRITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAG(CSD)YAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVANIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKKKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSESIRC

GSMAPLVKNEPQHAKILAIGTANPPNVYHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLDVRQDICNIEVPKLGQEAALKAIKEWGQPISRITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAGCYAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVANIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKKKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSESIRC
Non polymer #2 A1AUB

InChI=1S/C33H46N9O18P3S/c1-33(2,28(46)31(47)37-9-8-23(43)35-10-11-36-24(44)15-64-14-20-12-21(58-41-20)19-6-4-3-5-7-19)16-56-63(53,54)60-62(51,52)55-13-22-27(59-61(48,49)50)26(45)32(57-22)42-18-40-25-29(34)38-17-39-30(25)42/h3-7,12,17-18,22,26-28,32,45-46H,8-11,13-16H2,1-2H3,(H,35,43)(H,36,44)(H,37,47)(H,51,52)(H,53,54)(H2,34,38,39)(H2,48,49,50)/t22-,26-,27-,28+,32-/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)CSCc4cc(on4)c5ccccc5)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