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Structure paper

TitleRational Design of Diaryl Ether-Based Dual Inhibitors Targeting Successive Essential Enzymes HadAB and InhA in Mycobacterium tuberculosis.
Journal, issue, pagesJ. Med. Chem., Year 2026
Publish dateFeb 2, 2026 (structure data deposition date)
AuthorsTamhaev, R. / Recchia, D. / Zahorszka, M. / Stelitano, G. / Chiarelli, L.R. / Rizet, J. / Rima, J. / Chebaiki, M. / Valentin, L. / Azema-Despeyroux, J. ...Tamhaev, R. / Recchia, D. / Zahorszka, M. / Stelitano, G. / Chiarelli, L.R. / Rizet, J. / Rima, J. / Chebaiki, M. / Valentin, L. / Azema-Despeyroux, J. / Hoffmann, P. / Preuilh, N. / Dumais, B. / Britton, S. / Degiacomi, G. / Maveyraud, L. / Kordulakova, J. / Pasca, M.R. / Mourey, L. / Lherbet, C.
External linksJ. Med. Chem. / PubMed:42415474
MethodsX-ray diffraction
Resolution1.513 - 2.547 Å
Structure data

PDB-28io:
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzaldehyde (compound 5b)
Method: X-RAY DIFFRACTION / Resolution: 1.719 Å

PDB-28ip:
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-hexyl-2-hydroxyphenoxy)benzaldehyde (compound 5a) - spacegroup C2
Method: X-RAY DIFFRACTION / Resolution: 1.588 Å

PDB-28iq:
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-hexyl-2-hydroxyphenoxy)benzaldehyde (compound 5a) - spacegroup P41212
Method: X-RAY DIFFRACTION / Resolution: 1.513 Å

PDB-28ir:
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzaldehyde (compound 5c)
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-28is:
structure of InhA from Mycobacterium tuberculosis in complex with (E)-2-(4-(4-hexyl-2-hydroxyphenoxy)benzylidene)hydrazine-1-carbothioamide (compound 6a)
Method: X-RAY DIFFRACTION / Resolution: 2.121 Å

PDB-28it:
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)benzylidene)hydrazine-1-carbothioamide (compound 6b)
Method: X-RAY DIFFRACTION / Resolution: 1.514 Å

PDB-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)
Method: X-RAY DIFFRACTION / Resolution: 2.547 Å

PDB-28iv:
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-chlorobenzylidene)hydrazine-1-carbothioamide (compound 6d)
Method: X-RAY DIFFRACTION / Resolution: 1.958 Å

PDB-28iw:
structure of InhA from Mycobacterium tuberculosis in complex with (E)-2-(4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzylidene)hydrazine-1-carbothioamide (compound 6e)
Method: X-RAY DIFFRACTION / Resolution: 1.958 Å

PDB-28ix:
structure of InhA from Mycobacterium tuberculosis in complex with (E)-2-(4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzylidene)hydrazine-1-carbothioamide (compound 6f)
Method: X-RAY DIFFRACTION / Resolution: 1.871 Å

PDB-28ll:
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzaldehyde (compound 5e)
Method: X-RAY DIFFRACTION / Resolution: 2.102 Å

PDB-28lm:
structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzaldehyde (compound 5f)
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

Chemicals

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

PDB-1jy9:
MINIMIZED AVERAGE STRUCTURE OF DP-TT2

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

PDB-1jy8:
2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF)

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-GOL:
GLYCEROL

PDB-1jzb:
Crystal Structure of Variant 2 Scorpion Toxin from Centruroides sculpturatus Ewing

PDB-1jy7:
THE STRUCTURE OF HUMAN METHEMOGLOBIN. THE VARIATION OF A THEME

PDB-1jza:
Crystal Structure of Variant 2 Scorpion Toxin from Centruroides sculpturatus Ewing

ChemComp-PIN:
PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID) / pH buffer*YM

PDB-1jzc:
THE SOLUTION STRUCTURE OF THE MUTANT 5'AUG3' TRILOOP IN THE RNA PROMOTER REGION OF THE BROME MOSAIC VIRUS GENOMIC (+)-RNA

PDB-1jy6:
B4DIMERA: A DE NOVO DESIGNED FOUR-STRANDED BETA-SHEET ASSEMBLED USING A DISULFIDE BOND

PDB-1jy4:
B4DIMER: A DE NOVO DESIGNED EIGHT-STRANDED BETA-SHEET ASSEMBLED USING A DISULFIDE BOND

ChemComp-CL:
Unknown entry

ChemComp-NA:
Unknown entry

PDB-1jy5:
RNase-related protein from Calystegia sepium

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

PDB-1jzt:
Crystal structure of yeast ynu0, YNL200c

PDB-1jzs:
Isoleucyl-tRNA synthetase Complexed with mupirocin

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE / ENOYL-ACP-REDUCTASE TYPE II FATTY ACID SYNTHASE MYCOLIC ACIDS TUBERCULOSIS THERAPEUTIC TARGET OXIDOREDUCTASE

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