2025-09-27_00000109|ligand|9JNF

Crystal Structure of SME-1 E166A mutant in complex with Ertapenem; X-ray diffraction 2.32Å

Protein #1 275 residues (97% resolved)

Raw Sequence ...

MGNKSDAAAKQIKKLEEDFDGRIGVFAIDTGSGNTFGYRSDERFPLCSSFKGFLAAAVLERVQQKKLDINQKVKYESRDLEYHSPITTKYKGSGMTLGDMASAALQYSDNGATNIIMERFLGGPEGMTKFMRSIGDNEFRLDRWALELNTAIPGDKRDTSTPKAVANSLNKLALGNVLNAKVKAIYQNWLKGNTTGDARIRASVPADWVVGDKTGSCGAYGTANDYAVIWPKNRAPLIVSIYTTRKSKDDKHSDKTIAEASRIAIQAIDHHHHHH

Canonical Sequence ...

Non polymer #2 2RG

InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1

InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1

SMILES: C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O

C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O

Non polymer #3 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #4 EDO

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

SMILES: C(CO)O

C(CO)O

Non polymer #5 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