2024-01-27_00000285|ligand|8VQZ

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (CMP bound); X-ray diffraction 2.05Å
Protein #1 499 residues (98% resolved)

MAHHHHHHHMSRMAEQQLYIHGKFVAATSGKTFETINPATGEVLATVQAAGREDVDRAVKSAQQGQKVWAAMSAMARSRILRKAVDILRERNDELARLETLDTGKPLSETAAVDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAWNYPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYREAGLPDGVFNVLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTMELGGKSPLIIAEDANLDLAADIAMMANFYSSGQVCTNGTRVFVPAKFKAEFEHKILERVGRIRAGDLFADDTNFGPLVSFPHRQNVLRYIESGKSEGARLLCGGDVLKGEGFDNGAWVAPTVFTDCTDDMTIVREEIFGPVMSILSYDDEAEVIRRANATEYGLAAGVVTPDLNRAHRIIHQLEAGICWINSWGESPAEMPVGGYKHSGIGRENGVMTLQSYTQVKSIQVEMGPFQSIF

MAHHHHHHHMSRMAEQQLYIHGKFVAATSGKTFETINPATGEVLATVQAAGREDVDRAVKSAQQGQKVWAAMSAMARSRILRKAVDILRERNDELARLETLDTGKPLSETAAVDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAWNYPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYREAGLPDGVFNVLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTMELGGKSPLIIAEDANLDLAADIAMMANFYSSGQVCTNGTRVFVPAKFKAEFEHKILERVGRIRAGDLFADDTNFGPLVSFPHRQNVLRYIESGKSEGARLLCGGDVLKGEGFDNGAWVAPTVFTDCTDDMTIVREEIFGPVMSILSYDDEAEVIRRANATEYGLAAGVVTPDLNRAHRIIHQLEAGICWINSWGESPAEMPVGGYKHSGIGRENGVMTLQSYTQVKSIQVEMGPFQSIF
Non polymer #2 C5P

InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
Non polymer #3 PGE

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

C(COCCOCCO)O
Non polymer #4 PO4

InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3

[O-]P(=O)([O-])[O-]
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Reference