2025-04-05_00000105|ligand|9DRK

Crystal structure of Mycobacterium tuberculosis biotin protein ligase in complex with Bio-1; X-ray diffraction 2.13Å

Protein #1 265 residues (99% resolved)

Raw Sequence ...

MTDRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGADIDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLSLAAGLAVLDSVAPLIAVPPAETGLKWPNDVLARGGKLAGILAEVAQPFVVLGVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTVVVSAGDVVHL

Canonical Sequence ...

Non polymer #2 A1BGE

InChI=1S/C20H31N9O6S2/c21-17-14-18(23-8-22-17)29(9-24-14)19-16(31)15(30)11(35-19)6-26-37(33,34)25-5-3-1-2-4-12-13-10(7-36-12)27-20(32)28-13/h8-13,15-16,19,25-26,30-31H,1-7H2,(H2,21,22,23)(H2,27,28,32)/t10-,11+,12-,13-,15+,16+,19+/m0/s1

InChI=1S/C20H31N9O6S2/c21-17-14-18(23-8-22-17)29(9-24-14)19-16(31)15(30)11(35-19)6-26-37(33,34)25-5-3-1-2-4-12-13-10(7-36-12)27-20(32)28-13/h8-13,15-16,19,25-26,30-31H,1-7H2,(H2,21,22,23)(H2,27,28,32)/t10-,11+,12-,13-,15+,16+,19+/m0/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)NCCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)NCCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N

Biounit #1 monomer

Biounit #2 monomer

Reference