2025-01-11_00000216|ligand|9AUV

Crystal structure of A. baumannii GuaB dCBS with inhibitor GNE9123; X-ray diffraction 1.83Å
Protein #1 395 residues (87% resolved)

MHHHHHHGENLYFQGSMLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMDTVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGKAESYPNSCKDDLGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWVKQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIGMPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLAGTEEAPGEVEFFQGRYYKAYRGMGSLGAMAGATGSADRYFQDSKAGAEKLVPEGIEGRVPYKGPMGNIVHQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAGMSESHVHDVTITKEAPNYRVG

MHHHHHHGENLYFQGSMLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMDTVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGKAESYPNSCKDDLGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWVKQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIGMPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLAGTEEAPGEVEFFQGRYYKAYRGMGSLGAMAGATGSADRYFQDSKAGAEKLVPEGIEGRVPYKGPMGNIVHQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAGMSESHVHDVTITKEAPNYRVG
Non polymer #2 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
Non polymer #3 VOA

InChI=1S/C20H19ClN4O2/c1-12(20(26)25-15-3-5-19(21)23-10-15)24-14-2-4-18-17(8-14)16-6-7-27-11-13(16)9-22-18/h2-5,8-10,12,24H,6-7,11H2,1H3,(H,25,26)/t12-/m0/s1

C[C@@H](C(=O)Nc1ccc(nc1)Cl)Nc2ccc3c(c2)c4c(cn3)COCC4
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Reference