2024-05-18_00000127|ligand|8SQ7

X-ray crystal structure of Acinetobacter baumanii beta-lactamase variant OXA-82 K83D in complex with doripenem; X-ray diffraction 1.78Å

Protein #1 250 residues (96% resolved)

Raw Sequence ...

MNPNHSASKSDVKAEKIKNLFNEAHTTGVLVIQQGQTQQSYGNDLARASTEYVPASTFDMLNALIGLEHHKATTTEVFKWDGKKRLFPEWEKDMTLGDAMKASAIPVYQDLARRIGLELMSKEVKRVGYGNADIGTQVDNFWVVGPLKITPQQEAQFAYKLANKTLPFSQKVQDEVQSMLFIEEKNGNKIYAKSGWGWDVNPQVGWLTGWVVQPQGNIVAFSLNLEMKKGIPSSVRKEITYKSLEQLGIL

Canonical Sequence ...

Non polymer #2 4J6

InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

SMILES: C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C=O)[C@@H](C)O

C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C=O)[C@@H](C)O

Non polymer #3 FLC

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3

SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Reference