2025-08-16_00000299|ligand|9KYH

Crystal structure of E.coli ac4C amidohydrolase YqfB in complex with ac4C; X-ray diffraction 1.54Å

Protein #1 103 residues (100% resolved)

Raw Sequence ...

MQPNDITFFQRFQDDILAGRKTITIRDESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQENMTLTELIKVIADIYPGQTQFYVIEFKCL

Canonical Sequence ...

MQPNDITFFQRFQDDILAGRKTITIRDESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQENMTLTELIKVIADIYPGQTQFYVIEFKCL

Non polymer #2 A1EHT

InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9+,10-/m1/s1

InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9+,10-/m1/s1

SMILES: CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

Non polymer #3 CTN

InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

Non polymer #4 MG

InChI=1S/Mg/q+2

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 monomer

Biounit #2 monomer

Reference