Fluorine in PDB 5icj: Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420

The structure of Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420, PDB code: 5icj was solved by A.Wohlkonig, H.Remaut, A.Tanina, F.Meyer, N.Willand, A.R.Baulard, R.Wintjens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.89 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.800, 74.210, 88.140, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 26

The binding sites of Fluorine atom in the Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420 (pdb code 5icj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420, PDB code: 5icj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:87.8 occ:1.00 F2 A:69Y301 0.0 87.8 1.0 C14 A:69Y301 1.3 68.1 1.0 F A:69Y301 2.1 64.3 1.0 F1 A:69Y301 2.2 72.2 1.0 C13 A:69Y301 2.3 60.5 1.0 CZ A:PHE126 3.1 44.9 1.0 CG2 A:ILE113 3.2 36.8 1.0 CE1 A:PHE126 3.3 42.9 1.0 C12 A:69Y301 3.7 53.9 1.0 CB A:ALA130 3.8 52.6 1.0 CE2 A:PHE126 4.0 52.0 1.0 OE2 A:GLU70 4.1 50.6 1.0 CA A:ALA130 4.4 50.0 1.0 CD1 A:PHE126 4.5 40.0 1.0 CD A:GLU70 4.5 49.5 1.0 O A:ILE113 4.6 32.7 1.0 CB A:ILE113 4.7 33.4 1.0 C11 A:69Y301 4.8 51.1 1.0 O1 A:69Y301 5.0 47.6 1.0 OE1 A:GLU70 5.0 43.9 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:72.2 occ:1.00 F1 A:69Y301 0.0 72.2 1.0 C14 A:69Y301 1.3 68.1 1.0 F A:69Y301 2.1 64.3 1.0 F2 A:69Y301 2.2 87.8 1.0 C13 A:69Y301 2.4 60.5 1.0 C12 A:69Y301 2.8 53.9 1.0 CB A:ALA130 3.1 52.6 1.0 OD2 A:ASP168 3.2 35.4 1.0 CG A:ASP168 3.4 37.7 1.0 OD1 A:ASP168 3.5 34.6 1.0 CZ A:PHE126 3.7 44.9 1.0 CE2 A:PHE126 4.0 52.0 1.0 CA A:ALA130 4.1 50.0 1.0 C11 A:69Y301 4.3 51.1 1.0 CB A:ASP168 4.5 34.7 1.0 CE1 A:PHE126 4.6 42.9 1.0 O1 A:69Y301 4.9 47.6 1.0 C A:ALA130 4.9 54.2 1.0 O A:ALA130 5.0 56.2 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:64.3 occ:1.00 F A:69Y301 0.0 64.3 1.0 C14 A:69Y301 1.3 68.1 1.0 F1 A:69Y301 2.1 72.2 1.0 F2 A:69Y301 2.1 87.8 1.0 C13 A:69Y301 2.4 60.5 1.0 C12 A:69Y301 3.0 53.9 1.0 CG2 A:ILE113 3.8 36.8 1.0 CH2 A:TRP100 3.8 32.7 1.0 CD2 A:LEU114 3.8 38.6 1.0 OD1 A:ASP168 3.8 34.6 1.0 CZ A:PHE126 3.9 44.9 1.0 CZ2 A:TRP100 4.1 31.6 1.0 CG A:ASP168 4.2 37.7 1.0 C11 A:69Y301 4.4 51.1 1.0 OD2 A:ASP168 4.5 35.4 1.0 CE1 A:PHE126 4.7 42.9 1.0 CE2 A:PHE126 4.7 52.0 1.0 CB A:ASP168 4.8 34.7 1.0 OE2 A:GLU70 4.9 50.6 1.0 O1 A:69Y301 4.9 47.6 1.0 CZ3 A:TRP100 4.9 32.1 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:0.5 occ:1.00 F2 B:69Y301 0.0 0.5 1.0 C14 B:69Y301 1.3 0.6 1.0 F1 B:69Y301 2.1 0.6 1.0 F B:69Y301 2.2 0.3 1.0 C13 B:69Y301 2.3 0.2 1.0 CG2 B:ILE113 3.2 53.5 1.0 CZ B:PHE126 3.2 66.5 1.0 CE1 B:PHE126 3.4 65.4 1.0 CB B:ALA130 3.5 56.3 1.0 C12 B:69Y301 3.7 91.2 1.0 OE2 B:GLU70 3.7 67.4 1.0 CD B:GLU70 4.0 78.0 1.0 CE2 B:PHE126 4.1 68.2 1.0 CA B:ALA130 4.1 50.2 1.0 CD1 B:PHE126 4.4 67.0 1.0 CG B:GLU70 4.4 72.7 1.0 OE1 B:GLU70 4.5 79.0 1.0 N B:ALA130 4.6 53.9 1.0 CB B:ILE113 4.7 54.3 1.0 O1 B:69Y301 4.8 81.9 1.0 C11 B:69Y301 4.8 81.2 1.0 O B:ILE113 4.9 50.5 1.0 CD2 B:PHE126 5.0 65.9 1.0 O B:PHE126 5.0 64.5 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:0.6 occ:1.00 F1 B:69Y301 0.0 0.6 1.0 C14 B:69Y301 1.3 0.6 1.0 F B:69Y301 2.1 0.3 1.0 F2 B:69Y301 2.1 0.5 1.0 C13 B:69Y301 2.4 0.2 1.0 C12 B:69Y301 2.8 91.2 1.0 OD2 B:ASP168 3.1 44.9 1.0 CB B:ALA130 3.1 56.3 1.0 OD1 B:ASP168 3.2 44.8 1.0 CG B:ASP168 3.2 42.6 1.0 CZ B:PHE126 3.2 66.5 1.0 CE2 B:PHE126 3.6 68.2 1.0 CE1 B:PHE126 4.2 65.4 1.0 CA B:ALA130 4.2 50.2 1.0 CB B:ASP168 4.2 43.0 1.0 C11 B:69Y301 4.2 81.2 1.0 CD2 B:PHE126 4.7 65.9 1.0 O1 B:69Y301 4.7 81.9 1.0 CG2 B:ILE113 4.8 53.5 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Mycobacterium Tuberculosis Transcriptional Repressor ETHR2 in Complex with BDM41420 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:0.3 occ:1.00 F B:69Y301 0.0 0.3 1.0 C14 B:69Y301 1.3 0.6 1.0 F1 B:69Y301 2.1 0.6 1.0 F2 B:69Y301 2.2 0.5 1.0 C13 B:69Y301 2.3 0.2 1.0 CG2 B:ILE113 3.1 53.5 1.0 C12 B:69Y301 3.1 91.2 1.0 CZ B:PHE126 3.6 66.5 1.0 CD2 B:LEU114 3.7 58.4 1.0 CH2 B:TRP100 3.7 48.8 1.0 OD1 B:ASP168 4.1 44.8 1.0 CZ2 B:TRP100 4.2 51.6 1.0 CE1 B:PHE126 4.2 65.4 1.0 OE2 B:GLU70 4.3 67.4 1.0 C11 B:69Y301 4.4 81.2 1.0 CB B:ILE113 4.5 54.3 1.0 CE2 B:PHE126 4.5 68.2 1.0 CG B:ASP168 4.5 42.6 1.0 O B:ILE113 4.7 50.5 1.0 CZ3 B:TRP100 4.7 52.8 1.0 O1 B:69Y301 4.8 81.9 1.0 C B:ILE113 4.8 54.2 1.0 OD2 B:ASP168 4.9 44.9 1.0

N.Blondiaux, M.Moune, M.Desroses, R.Frita, M.Flipo, V.Mathys, K.Soetaert, M.Kiass, V.Delorme, K.Djaout, V.Trebosc, C.Kemmer, R.Wintjens, A.Wohlkonig, R.Antoine, L.Huot, D.Hot, M.Coscolla, J.Feldmann, S.Gagneux, C.Locht, P.Brodin, M.Gitzinger, B.Deprez, N.Willand, A.R.Baulard. Reversion of Antibiotic Resistance in Mycobacterium Tuberculosis By Spiroisoxazoline Smart-420. Science V. 355 1206 2017.
ISSN: ESSN 1095-9203
PubMed: 28302858
DOI: 10.1126/SCIENCE.AAG1006