4M3B
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Summary for 4M3B
Entry DOI | 10.2210/pdb4m3b/pdb |
Related | 4M3D 4M3E 4M3F 4M3G |
Descriptor | HTH-type transcriptional regulator EthR, 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide (3 entities in total) |
Functional Keywords | helix-turn-helix dna binding protein, tetr-family, transcriptional regulatory repressor, inhibitor, transcription repressor-inhibitor complex, transcription repressor/inhibitor |
Biological source | Mycobacterium tuberculosis |
Total number of polymer chains | 1 |
Total formula weight | 24096.03 |
Authors | Villemagne, B.,Flipo, M.,Blondiaux, N.,Crauste, C.,Malaquin, S.,Leroux, F.,Piveteau, C.,Villeret, V.,Brodin, P.,Villoutreix, B.,Sperandio, O.,Wohlkonig, A.,Wintjens, R.,Deprez, B.,Baulard, A.,Willand, N. (deposition date: 2013-08-06, release date: 2014-06-25, Last modification date: 2024-02-28) |
Primary citation | Villemagne, B.,Flipo, M.,Blondiaux, N.,Crauste, C.,Malaquin, S.,Leroux, F.,Piveteau, C.,Villeret, V.,Brodin, P.,Villoutreix, B.O.,Sperandio, O.,Soror, S.H.,Wohlkonig, A.,Wintjens, R.,Deprez, B.,Baulard, A.R.,Willand, N. Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57:4876-4888, 2014 Cited by PubMed: 24818704DOI: 10.1021/jm500422b PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.001 Å) |
Structure validation
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