2024-09-14_00000180
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medium
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9C4M
Crystal Structure of A. baumannii GuaB dCBS with inhibitor G6 (3826);
X-ray diffraction 2.48Å
Protein #1
395 residues (85% resolved)
Raw Sequence ...
MHHHHHHGENLYFQGSMLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMDTVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGKAESYPNSCKDDLGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWVKQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIGMPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLAGTEEAPGEVEFFQGRYYKAYRGMGSLGAMAGATGSADRYFQDSKAGAEKLVPEGIEGRVPYKGPMGNIVHQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAGMSESHVHDVTITKEAPNYRVG
Canonical Sequence ...
MHHHHHHGENLYFQGSMLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMDTVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGKAESYPNSCKDDLGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWVKQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIGMPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLAGTEEAPGEVEFFQGRYYKAYRGMGSLGAMAGATGSADRYFQDSKAGAEKLVPEGIEGRVPYKGPMGNIVHQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAGMSESHVHDVTITKEAPNYRVG
Non polymer #2
A1AUF
InChI=1S/C23H25ClN4O3/c1-15(26-18-3-5-21-17(11-18)10-16(14-29)13-25-21)23(30)27-19-2-4-20(24)22(12-19)28-6-8-31-9-7-28/h2-5,10-13,15,26,29H,6-9,14H2,1H3,(H,27,30)/t15-/m0/s1
InChI=1S/C23H25ClN4O3/c1-15(26-18-3-5-21-17(11-18)10-16(14-29)13-25-21)23(30)27-19-2-4-20(24)22(12-19)28-6-8-31-9-7-28/h2-5,10-13,15,26,29H,6-9,14H2,1H3,(H,27,30)/t15-/m0/s1
SMILES: C[C@@H](C(=O)Nc1ccc(c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO
C[C@@H](C(=O)Nc1ccc(c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO
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
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
SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
Biounit #1
homo-octamer
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Model
Reference
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