2026-05-23_00000309|ligand|9VEX

Crystal structure of CpaO in complex with beta-CPA; X-ray diffraction 1.66Å
Protein #1 431 residues (100% resolved)

ARDTISRDVIILGGGSSGTYAAIRLRDQGKTVAVVERNNYLGGHGETYYTEDNTPLNFGVEGFFNTTVTRNYLERLQVPYGRRDPAPAHEDYVNLNTGQRTEYTPGQLQDREAFAKWVDAISQFGFLDDGVYRIPEPVPEDLISPFADFVKKYHLEDAVYALFSHTSGDVLEMITLYVIQYIGVPHAAALNEGYVRPIEGIAALYKSAGKELGSDVLLETTPEAVQRFEDGVEVIVRSADGTKTLLKGKQLLVTIPPLLENLHGFPLSDQESRLFSKWQYHQYWAALVNDTGLPDDVNIVNVDTERLYGVPEEPFIWRLDNHWAPGYHNIKLVGGSEFGEDEAKAYMYERLDLLHAEGTYATHKPEIVKFASHTPVTMFVSAEEIRGGFYRQLYELQGLNSTFWTGATWASDYSTLLWGYTDEVLDQMASS

ARDTISRDVIILGGGSSGTYAAIRLRDQGKTVAVVERNNYLGGHGETYYTEDNTPLNFGVEGFFNTTVTRNYLERLQVPYGRRDPAPAHEDYVNLNTGQRTEYTPGQLQDREAFAKWVDAISQFGFLDDGVYRIPEPVPEDLISPFADFVKKYHLEDAVYALFSHTSGDVLEMITLYVIQYIGVPHAAALNEGYVRPIEGIAALYKSAGKELGSDVLLETTPEAVQRFEDGVEVIVRSADGTKTLLKGKQLLVTIPPLLENLHGFPLSDQESRLFSKWQYHQYWAALVNDTGLPDDVNIVNVDTERLYGVPEEPFIWRLDNHWAPGYHNIKLVGGSEFGEDEAKAYMYERLDLLHAEGTYATHKPEIVKFASHTPVTMFVSAEEIRGGFYRQLYELQGLNSTFWTGATWASDYSTLLWGYTDEVLDQMASS
Non polymer #2 A1MAH

InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/b17-12-/t16-/m0/s1

CC(=CCc1cccc2c1c(c[nH]2)C[C@H]3C(=O)/C(=C(\C)/O)/C(=O)N3)C
Non polymer #3 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 #4 NDG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
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Reference