2025-08-30_00000125|ligand|9HPV

Crystal structure of OXA-163 in complex with nacubactam (16 hour soak); X-ray diffraction 1.41Å

Protein #1 241 residues (100% resolved)

Raw Sequence ...

GPKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTF(KCX)IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYDTKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Canonical Sequence ...

GPKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYDTKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Non polymer #2 2PE

InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2

SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCO)O

C(COCCOCCOCCOCCOCCOCCOCCOCCO)O

Non polymer #3 A1IYS

InChI=1S/C9H18N4O4/c10-3-4-17-12-9(15)8-2-1-7(11-16)5-13(8)6-14/h6-8,11,16H,1-5,10H2,(H,12,15)/t7-,8+/m1/s1

SMILES: C1C[C@H](N(C[C@@H]1NO)C=O)C(=O)NOCCN

C1C[C@H](N(C[C@@H]1NO)C=O)C(=O)NOCCN

Non polymer #4 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #6 OP0

InChI=1S/C9H18N4O7S/c10-3-4-19-12-9(15)8-2-1-7(5-13(8)6-14)11-20-21(16,17)18/h6-8,11H,1-5,10H2,(H,12,15)(H,16,17,18)/t7-,8+/m1/s1

SMILES: C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN

C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN

Biounit #1 homo-dimer

Reference