2024-01-27_00000284|ligand|8VQW

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (CoA bound); X-ray diffraction 2.20Å
Protein #1 499 residues (98% resolved)

MAHHHHHHHMSRMAEQQLYIHGKFVAATSGKTFETINPATGEVLATVQAAGREDVDRAVKSAQQGQKVWAAMSAMARSRILRKAVDILRERNDELARLETLDTGKPLSETAAVDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAWNYPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYREAGLPDGVFNVLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTMELGGKSPLIIAEDANLDLAADIAMMANFYSSGQVCTNGTRVFVPAKFKAEFEHKILERVGRIRAGDLFADDTNFGPLVSFPHRQNVLRYIESGKSEGARLLCGGDVLKGEGFDNGAWVAPTVFTDCTDDMTIVREEIFGPVMSILSYDDEAEVIRRANATEYGLAAGVVTPDLNRAHRIIHQLEAGICWINSWGESPAEMPVGGYKHSGIGRENGVMTLQSYTQVKSIQVEMGPFQSIF

MAHHHHHHHMSRMAEQQLYIHGKFVAATSGKTFETINPATGEVLATVQAAGREDVDRAVKSAQQGQKVWAAMSAMARSRILRKAVDILRERNDELARLETLDTGKPLSETAAVDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAWNYPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYREAGLPDGVFNVLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTMELGGKSPLIIAEDANLDLAADIAMMANFYSSGQVCTNGTRVFVPAKFKAEFEHKILERVGRIRAGDLFADDTNFGPLVSFPHRQNVLRYIESGKSEGARLLCGGDVLKGEGFDNGAWVAPTVFTDCTDDMTIVREEIFGPVMSILSYDDEAEVIRRANATEYGLAAGVVTPDLNRAHRIIHQLEAGICWINSWGESPAEMPVGGYKHSGIGRENGVMTLQSYTQVKSIQVEMGPFQSIF
Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #3 COA

InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

CC(C)(CO[P@](=O)(O)O[P@@](=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)NCCS)O
Non polymer #4 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
Non polymer #5 PGE

InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

C(COCCOCCO)O
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Reference