2025-03-15_00000123|ligand|8YQM

Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus; X-ray diffraction 1.67Å
Protein #1 548 residues (94% resolved)

MHHHHHHTQKMDFDAIIIGAGFGGLYSLKKLRDDFNLKVRAFDRATEVGGTWFWNQYPGALSDSETHLYCYSWDKELLQEMEIKRKYISQPDVLAYLKRVADKHDLRKDIQFETGIRSAYFDEENSFWNVTTENDEKFTARFLITALGPLSSPNWPIIKGIETFKGELHHTSRWPKDVTFSGKRVGVIGTGSTGVQVITAIASQVKHLTVFQRSAQYSVPIGNVVMSETDVAKIKENYDQIWENVWNSALGYGLNESTLPTMSVSAEERDKIFEKAWQEGGGFRFMFETFGDIAVDETANIEAQNFIKKKISEIVKDPFVAKKLTPTDLYACRPLCDSGYYEIFNRDNVSLEDVKANPIVEIKEDCVVTADGVEHKLDMLICATGFDAVDGSYKRIDIRGKDGISIKDHWKDGPNSYLGMMVSNFPNMFMVFGPNGPLANSPPIIETQVRWIADLIGYAEDHQINQIEATKDAVDNWTNTCSDIANKTLFAKAKCRIFGANVPGKKNTVYLYMGGLKEYRNQISEVSNNNYKGCLLKQSVKKTNLIES

MHHHHHHTQKMDFDAIIIGAGFGGLYSLKKLRDDFNLKVRAFDRATEVGGTWFWNQYPGALSDSETHLYCYSWDKELLQEMEIKRKYISQPDVLAYLKRVADKHDLRKDIQFETGIRSAYFDEENSFWNVTTENDEKFTARFLITALGPLSSPNWPIIKGIETFKGELHHTSRWPKDVTFSGKRVGVIGTGSTGVQVITAIASQVKHLTVFQRSAQYSVPIGNVVMSETDVAKIKENYDQIWENVWNSALGYGLNESTLPTMSVSAEERDKIFEKAWQEGGGFRFMFETFGDIAVDETANIEAQNFIKKKISEIVKDPFVAKKLTPTDLYACRPLCDSGYYEIFNRDNVSLEDVKANPIVEIKEDCVVTADGVEHKLDMLICATGFDAVDGSYKRIDIRGKDGISIKDHWKDGPNSYLGMMVSNFPNMFMVFGPNGPLANSPPIIETQVRWIADLIGYAEDHQINQIEATKDAVDNWTNTCSDIANKTLFAKAKCRIFGANVPGKKNTVYLYMGGLKEYRNQISEVSNNNYKGCLLKQSVKKTNLIES
Non polymer #2 FAD

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
Non polymer #3 NDP

InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
Download coordinates
Reference