2025-05-10_00000160|ligand|9C3W

Crystal structure of biphenyl synthase from Malus domestica complexed with diketide-CoA mimetics; X-ray diffraction 1.57Å

Protein #1 390 residues (97% resolved)

Raw Sequence ...

GSMAPLVKNEPQHAKILAIGTANPPNVYHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLDVRQDICNIEVPKLGQEAALKAIKEWGQPISRITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAG(CSD)YAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVVNIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKKKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSESIRC

Canonical Sequence ...

GSMAPLVKNEPQHAKILAIGTANPPNVYHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLDVRQDICNIEVPKLGQEAALKAIKEWGQPISRITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAGCYAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVVNIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKKKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSESIRC

Non polymer #2 A1AT8

InChI=1S/C30H43N8O18P3/c1-30(2,25(43)28(44)34-9-8-20(40)32-10-11-33-21(41)12-18(39)17-6-4-3-5-7-17)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-37-22-26(31)35-15-36-27(22)38/h3-7,15-16,19,23-25,29,42-43H,8-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,44)(H,48,49)(H,50,51)(H2,31,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1

InChI=1S/C30H43N8O18P3/c1-30(2,25(43)28(44)34-9-8-20(40)32-10-11-33-21(41)12-18(39)17-6-4-3-5-7-17)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-37-22-26(31)35-15-36-27(22)38/h3-7,15-16,19,23-25,29,42-43H,8-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,44)(H,48,49)(H,50,51)(H2,31,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1

SMILES: 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)CC(=O)c4ccccc4)O

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)CC(=O)c4ccccc4)O

Non polymer #3 A1AT9

InChI=1S/C32H47N8O19P3/c1-31(2,26(44)29(45)36-9-8-21(41)34-10-11-35-22(42)14-32(53-12-13-54-32)19-6-4-3-5-7-19)16-56-62(51,52)59-61(49,50)55-15-20-25(58-60(46,47)48)24(43)30(57-20)40-18-39-23-27(33)37-17-38-28(23)40/h3-7,17-18,20,24-26,30,43-44H,8-16H2,1-2H3,(H,34,41)(H,35,42)(H,36,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1

InChI=1S/C32H47N8O19P3/c1-31(2,26(44)29(45)36-9-8-21(41)34-10-11-35-22(42)14-32(53-12-13-54-32)19-6-4-3-5-7-19)16-56-62(51,52)59-61(49,50)55-15-20-25(58-60(46,47)48)24(43)30(57-20)40-18-39-23-27(33)37-17-38-28(23)40/h3-7,17-18,20,24-26,30,43-44H,8-16H2,1-2H3,(H,34,41)(H,35,42)(H,36,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1

SMILES: 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)CC4(OCCO4)c5ccccc5)O

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)CC4(OCCO4)c5ccccc5)O

Non polymer #4 BU4

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

SMILES: C[C@H](CCO)O

C[C@H](CCO)O

Biounit #1 homo-dimer

Reference