2026-04-18_00000298|ligand|9UJ7

Crystal Structure of SME-1 E166A in complex with cefoperazone; X-ray diffraction 2.20Å

Protein #1 275 residues (97% resolved)

Raw Sequence ...

MGNKSDAAAKQIKKLEEDFDGRIGVFAIDTGSGNTFGYRSDERFPLCSSFKGFLAAAVLERVQQKKLDINQKVKYESRDLEYHSPITTKYKGSGMTLGDMASAALQYSDNGATNIIMERFLGGPEGMTKFMRSIGDNEFRLDRWALELNTAIPGDKRDTSTPKAVANSLNKLALGNVLNAKVKAIYQNWLKGNTTGDARIRASVPADWVVGDKTGSCGAYGTANDYAVIWPKNRAPLIVSIYTTRKSKDDKHSDKTIAEASRIAIQAIDHHHHHH

Canonical Sequence ...

Non polymer #2 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #3 DGK

InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,12,15,17,19,30H,3,8-9,11H2,1-2H3,(H,24,31)(H,26,36)(H,34,35)/t12-,15-,17-,19+/m1/s1

InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,12,15,17,19,30H,3,8-9,11H2,1-2H3,(H,24,31)(H,26,36)(H,34,35)/t12-,15-,17-,19+/m1/s1

SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H](C=O)C3N=C(C(CS3)C)C(=O)O

CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H](C=O)C3N=C(C(CS3)C)C(=O)O

Non polymer #4 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Biounit #1 monomer

Biounit #2 monomer

Reference