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: 24818704 DOI: 10.1021/jm500422b PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.001 Å)

Structure validation