Fluorine in PDB 4m3e: Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches

The structure of Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches, PDB code: 4m3e was solved by B.Villemagne, M.Flipo, N.Blondiaux, C.Crauste, S.Malaquin, F.Leroux, C.Piveteau, V.Villeret, P.Brodin, B.Villoutreix, O.Sperandio, A.Wohlkonig, R.Wintjens, B.Deprez, A.Baulard, N.Willand, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.60 / 2.11
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	122.058, 122.058, 33.836, 90.00, 90.00, 90.00
R / Rfree (%)	25.2 / 30.8

The binding sites of Fluorine atom in the Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches (pdb code 4m3e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches, PDB code: 4m3e:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:29.2 occ:1.00 F3 A:2B3301 0.0 29.2 1.0 C17 A:2B3301 1.3 26.1 1.0 F1 A:2B3301 2.1 26.2 1.0 F2 A:2B3301 2.1 29.5 1.0 C16 A:2B3301 2.4 23.6 1.0 C15 A:2B3301 3.0 21.8 1.0 CZ2 A:TRP138 3.2 20.8 1.0 CA A:GLU180 3.3 15.6 1.0 CH2 A:TRP138 3.3 24.9 1.0 CB A:GLU180 3.4 15.6 1.0 CG A:GLU180 3.5 16.6 1.0 SD A:MET142 3.7 19.3 1.0 N A:GLU180 3.7 14.2 1.0 CZ A:PHE184 3.9 22.4 1.0 CE A:MET142 4.2 15.3 1.0 CE2 A:PHE184 4.2 23.6 1.0 O A:ASN176 4.4 12.0 1.0 N3 A:2B3301 4.4 19.5 1.0 OE1 A:GLU180 4.5 21.4 1.0 CE2 A:TRP138 4.5 21.4 1.0 CD A:GLU180 4.5 19.5 1.0 C A:ASN179 4.6 13.8 1.0 C A:GLU180 4.6 16.4 1.0 CZ3 A:TRP138 4.7 23.4 1.0 CE1 A:PHE184 4.7 22.5 1.0 CZ3 A:TRP145 4.7 16.1 1.0 O A:ASN179 4.9 14.5 1.0 O A:GLU180 5.0 17.4 1.0

Fluorine binding site 2 out of 3 in the Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:26.2 occ:1.00 F1 A:2B3301 0.0 26.2 1.0 C17 A:2B3301 1.3 26.1 1.0 F3 A:2B3301 2.1 29.2 1.0 F2 A:2B3301 2.1 29.5 1.0 C16 A:2B3301 2.2 23.6 1.0 CE2 A:PHE114 3.4 18.2 1.0 C15 A:2B3301 3.5 21.8 1.0 CH2 A:TRP138 3.5 24.9 1.0 CD1 A:PHE110 3.7 12.7 1.0 CZ A:PHE184 3.8 22.4 1.0 CZ A:PHE114 3.9 22.3 1.0 CD2 A:PHE114 3.9 16.8 1.0 CZ3 A:TRP145 4.0 16.1 1.0 CZ2 A:TRP138 4.1 20.8 1.0 CG A:PHE110 4.2 17.0 1.0 CB A:PHE110 4.3 17.6 1.0 CE1 A:PHE184 4.3 22.5 1.0 CE1 A:PHE110 4.4 14.2 1.0 CZ3 A:TRP138 4.5 23.4 1.0 N3 A:2B3301 4.6 19.5 1.0 CE3 A:TRP145 4.7 16.9 1.0 CH2 A:TRP145 4.7 18.3 1.0 CE1 A:PHE114 4.7 23.4 1.0 CE2 A:PHE184 4.7 23.6 1.0 CG A:PHE114 4.8 17.7 1.0 SD A:MET142 4.8 19.3 1.0 CA A:GLU180 5.0 15.6 1.0

Fluorine binding site 3 out of 3 in the Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Rapid and Efficient Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging and Linking Approaches within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:29.5 occ:1.00 F2 A:2B3301 0.0 29.5 1.0 C17 A:2B3301 1.3 26.1 1.0 F1 A:2B3301 2.1 26.2 1.0 F3 A:2B3301 2.1 29.2 1.0 C16 A:2B3301 2.3 23.6 1.0 C15 A:2B3301 2.6 21.8 1.0 N A:GLU180 3.5 14.2 1.0 CA A:GLU180 3.6 15.6 1.0 CD1 A:LEU183 3.6 11.1 1.0 C A:ASN179 3.8 13.8 1.0 O3 A:2B3301 3.8 14.5 1.0 N3 A:2B3301 3.8 19.5 1.0 O A:ASN179 3.8 14.5 1.0 CB A:ASN179 4.1 11.7 1.0 CB A:PHE110 4.2 17.6 1.0 C14 A:2B3301 4.2 17.7 1.0 CZ A:PHE184 4.3 22.4 1.0 CG A:PHE110 4.4 17.0 1.0 CE1 A:PHE184 4.4 22.5 1.0 CB A:GLU180 4.5 15.6 1.0 CD1 A:PHE110 4.6 12.7 1.0 CA A:ASN179 4.6 13.4 1.0 CG A:LEU183 4.7 14.6 1.0 C A:GLU180 4.7 16.4 1.0 CB A:LEU183 4.7 17.3 1.0 O A:ASN176 4.8 12.0 1.0 O A:GLU180 4.9 17.4 1.0 CG A:GLU180 5.0 16.6 1.0 CH2 A:TRP138 5.0 24.9 1.0

B.Villemagne, M.Flipo, N.Blondiaux, C.Crauste, S.Malaquin, F.Leroux, C.Piveteau, V.Villeret, P.Brodin, B.O.Villoutreix, O.Sperandio, S.H.Soror, A.Wohlkonig, R.Wintjens, B.Deprez, A.R.Baulard, N.Willand. Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium Tuberculosis Transcriptional Repressor Ethr Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem. V. 57 4876 2014.
ISSN: ISSN 0022-2623
PubMed: 24818704
DOI: 10.1021/JM500422B