2026-02-07_00000201|ligand|9RJH

Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV26a (compound 4); X-ray diffraction 1.71Å

Protein #1 272 residues (99% resolved)

Raw Sequence ...

GSHMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

Canonical Sequence ...

Non polymer #2 A1JGW

InChI=1S/C28H33N3O8/c1-5-15(2)24-28(37)38-17(4)22(31-25(34)19-10-6-7-11-21(19)32)26(35)30-20(13-18-9-8-12-29-14-18)23(33)16(3)27(36)39-24/h6-12,14,16-17,20,22-23,32-33H,5,13H2,1-4H3,(H,30,35)(H,31,34)/b24-15-

InChI=1S/C28H33N3O8/c1-5-15(2)24-28(37)38-17(4)22(31-25(34)19-10-6-7-11-21(19)32)26(35)30-20(13-18-9-8-12-29-14-18)23(33)16(3)27(36)39-24/h6-12,14,16-17,20,22-23,32-33H,5,13H2,1-4H3,(H,30,35)(H,31,34)/b24-15-

SMILES: CCC(=C1C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3ccccc3O)C)C

CCC(=C1C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3ccccc3O)C)C

Biounit #1 homo-tetramer

Biounit #2 homo-tetramer

Reference