2026-07-11_00000059|ligand|28IU

structure of InhA from Mycobacterium tuberculosis in complex with (E)-2-(4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzylidene)hydrazine-1-carbothioamide (compound 6c); X-ray diffraction 2.55Å
Protein #1 272 residues (98% resolved)

GSHMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

GSHMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
Non polymer #2 A1JZC

InChI=1S/C20H19FN6O2S/c21-15-7-12(9-23-25-20(22)30)1-5-18(15)29-19-6-2-13(8-17(19)28)10-27-11-16(24-26-27)14-3-4-14/h1-2,5-9,11,14,28H,3-4,10H2,(H3,22,25,30)/b23-9+

c1cc(c(cc1Cn2cc(nn2)C3CC3)O)Oc4ccc(cc4F)/C=N/NC(=S)N
Non polymer #3 NAD

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
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Reference