2025-01-11_00000218|ligand|9AUX

Crystal structure of A. baumannii GuaB dCBS with inhibitor GNE2011; X-ray diffraction 2.46Å
Protein #1 395 residues (86% resolved)

MHHHHHHGENLYFQGSMLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMDTVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGKAESYPNSCKDDLGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWVKQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIGMPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLAGTEEAPGEVEFFQGRYYKAYRGMGSLGAMAGATGSADRYFQDSKAGAEKLVPEGIEGRVPYKGPMGNIVHQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAGMSESHVHDVTITKEAPNYRVG

MHHHHHHGENLYFQGSMLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMDTVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGKAESYPNSCKDDLGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWVKQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIGMPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLAGTEEAPGEVEFFQGRYYKAYRGMGSLGAMAGATGSADRYFQDSKAGAEKLVPEGIEGRVPYKGPMGNIVHQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAGMSESHVHDVTITKEAPNYRVG
Non polymer #2 A1AG0

InChI=1S/C22H19ClN4O2/c1-13(14-6-15(9-24-8-14)22-26-11-21(23)27-22)29-17-2-3-20-19(7-17)18-4-5-28-12-16(18)10-25-20/h2-3,6-11,13H,4-5,12H2,1H3,(H,26,27)/t13-/m1/s1

C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5
Non polymer #3 IMP

InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
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Reference