Fluorine in PDB 6hof: Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852

The structure of Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852, PDB code: 6hof was solved by R.Wintjens, A.Wohlkonig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.08 / 1.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	121.849, 121.849, 33.766, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20.9

The binding sites of Fluorine atom in the Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852 (pdb code 6hof). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852, PDB code: 6hof:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:13.7 occ:0.50 F1 A:GJ8301 0.0 13.7 0.5 F1 A:GJ8301 0.3 16.0 0.5 C1 A:GJ8301 1.2 16.5 0.5 C1 A:GJ8301 1.4 14.3 0.5 F3 A:GJ8301 1.9 17.3 0.5 F2 A:GJ8301 2.0 16.7 0.5 F2 A:GJ8301 2.2 15.3 0.5 F3 A:GJ8301 2.2 14.3 0.5 C2 A:GJ8301 2.3 12.6 0.5 C2 A:GJ8301 2.4 14.2 0.5 C3 A:GJ8301 3.0 12.1 0.5 C3 A:GJ8301 3.1 13.2 0.5 CZ2 A:TRP138 3.4 18.6 1.0 CB A:GLU180 3.4 10.9 1.0 CA A:GLU180 3.4 10.8 1.0 SD A:MET142 3.7 15.1 1.0 N A:GLU180 3.8 10.1 1.0 CG A:GLU180 3.8 13.0 1.0 CH2 A:TRP138 3.9 17.4 1.0 CZ A:PHE184 3.9 16.1 1.0 CE2 A:PHE184 4.2 15.5 1.0 CE A:MET142 4.2 14.0 1.0 N1 A:GJ8301 4.4 11.8 0.5 N1 A:GJ8301 4.5 12.5 0.5 CE2 A:TRP138 4.5 16.9 1.0 O A:ASN176 4.5 10.1 1.0 C A:ASN179 4.6 10.7 1.0 OE1 A:GLU180 4.6 13.8 1.0 CE1 A:PHE184 4.6 17.9 1.0 CZ3 A:TRP145 4.8 14.0 1.0 C A:GLU180 4.8 10.9 1.0 CD A:GLU180 4.8 14.4 1.0 O A:ASN179 4.9 9.7 1.0 NE1 A:TRP138 4.9 18.0 1.0

Fluorine binding site 2 out of 6 in the Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.0 occ:0.50 F1 A:GJ8301 0.0 16.0 0.5 F1 A:GJ8301 0.3 13.7 0.5 C1 A:GJ8301 1.3 16.5 0.5 C1 A:GJ8301 1.5 14.3 0.5 F3 A:GJ8301 2.1 17.3 0.5 F2 A:GJ8301 2.2 16.7 0.5 C2 A:GJ8301 2.3 12.6 0.5 F2 A:GJ8301 2.3 15.3 0.5 C2 A:GJ8301 2.3 14.2 0.5 F3 A:GJ8301 2.5 14.3 0.5 C3 A:GJ8301 2.8 12.1 0.5 C3 A:GJ8301 2.9 13.2 0.5 CB A:GLU180 3.3 10.9 1.0 CA A:GLU180 3.4 10.8 1.0 SD A:MET142 3.5 15.1 1.0 CZ2 A:TRP138 3.5 18.6 1.0 N A:GLU180 3.7 10.1 1.0 CG A:GLU180 3.8 13.0 1.0 CE A:MET142 3.9 14.0 1.0 CH2 A:TRP138 4.1 17.4 1.0 O A:ASN176 4.2 10.1 1.0 CZ A:PHE184 4.2 16.1 1.0 N1 A:GJ8301 4.2 11.8 0.5 N1 A:GJ8301 4.3 12.5 0.5 CE2 A:PHE184 4.5 15.5 1.0 C A:ASN179 4.5 10.7 1.0 OE1 A:GLU180 4.5 13.8 1.0 CE2 A:TRP138 4.6 16.9 1.0 CD A:GLU180 4.7 14.4 1.0 CZ3 A:TRP145 4.8 14.0 1.0 C A:GLU180 4.8 10.9 1.0 CE3 A:TRP145 4.9 13.0 1.0 NE1 A:TRP138 4.9 18.0 1.0 CE1 A:PHE184 5.0 17.9 1.0 O A:ASN179 5.0 9.7 1.0

Fluorine binding site 3 out of 6 in the Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:15.3 occ:0.50 F2 A:GJ8301 0.0 15.3 0.5 F2 A:GJ8301 0.6 16.7 0.5 C1 A:GJ8301 1.3 14.3 0.5 C1 A:GJ8301 1.7 16.5 0.5 F3 A:GJ8301 2.2 14.3 0.5 F1 A:GJ8301 2.2 13.7 0.5 F1 A:GJ8301 2.3 16.0 0.5 C2 A:GJ8301 2.3 12.6 0.5 C2 A:GJ8301 2.6 14.2 0.5 F3 A:GJ8301 2.8 17.3 0.5 C3 A:GJ8301 2.9 12.1 0.5 C3 A:GJ8301 2.9 13.2 0.5 N A:GLU180 3.3 10.1 1.0 C A:ASN179 3.4 10.7 1.0 CA A:GLU180 3.4 10.8 1.0 CD1 A:LEU183 3.4 13.9 1.0 O A:ASN179 3.5 9.7 1.0 CB A:ASN179 3.8 9.7 1.0 O1 A:GJ8301 3.9 12.7 0.5 O1 A:GJ8301 3.9 13.3 0.5 N1 A:GJ8301 4.1 11.8 0.5 N1 A:GJ8301 4.1 12.5 0.5 CB A:GLU180 4.2 10.9 1.0 CA A:ASN179 4.2 9.8 1.0 CZ A:PHE184 4.2 16.1 1.0 CE1 A:PHE184 4.3 17.9 1.0 CG A:LEU183 4.4 13.2 1.0 CB A:PHE110 4.4 11.8 1.0 C4 A:GJ8301 4.4 12.4 0.5 CB A:LEU183 4.5 11.8 1.0 C4 A:GJ8301 4.5 12.6 0.5 C A:GLU180 4.6 10.9 1.0 O A:ASN176 4.7 10.1 1.0 CG A:PHE110 4.8 11.8 1.0 O A:GLU180 4.8 10.3 1.0 CE2 A:PHE184 4.9 15.5 1.0 CD1 A:PHE110 4.9 13.0 1.0

Fluorine binding site 4 out of 6 in the Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.7 occ:0.50 F2 A:GJ8301 0.0 16.7 0.5 F2 A:GJ8301 0.6 15.3 0.5 C1 A:GJ8301 0.9 14.3 0.5 C1 A:GJ8301 1.3 16.5 0.5 F3 A:GJ8301 1.5 14.3 0.5 F1 A:GJ8301 2.0 13.7 0.5 C2 A:GJ8301 2.1 12.6 0.5 F1 A:GJ8301 2.2 16.0 0.5 F3 A:GJ8301 2.2 17.3 0.5 C2 A:GJ8301 2.3 14.2 0.5 C3 A:GJ8301 2.9 12.1 0.5 C3 A:GJ8301 3.0 13.2 0.5 CD1 A:LEU183 3.6 13.9 1.0 CA A:GLU180 3.8 10.8 1.0 N A:GLU180 3.8 10.1 1.0 CZ A:PHE184 4.0 16.1 1.0 O1 A:GJ8301 4.0 12.7 0.5 C A:ASN179 4.0 10.7 1.0 O1 A:GJ8301 4.0 13.3 0.5 O A:ASN179 4.1 9.7 1.0 CB A:PHE110 4.1 11.8 1.0 CE1 A:PHE184 4.1 17.9 1.0 N1 A:GJ8301 4.1 11.8 0.5 N1 A:GJ8301 4.2 12.5 0.5 CB A:ASN179 4.3 9.7 1.0 CG A:PHE110 4.4 11.8 1.0 CD1 A:PHE110 4.4 13.0 1.0 C4 A:GJ8301 4.5 12.4 0.5 CB A:GLU180 4.5 10.9 1.0 C4 A:GJ8301 4.5 12.6 0.5 CG A:LEU183 4.7 13.2 1.0 CE2 A:PHE184 4.7 15.5 1.0 CB A:LEU183 4.8 11.8 1.0 CA A:ASN179 4.8 9.8 1.0 CD2 A:PHE114 4.9 16.7 1.0

Fluorine binding site 5 out of 6 in the Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:14.3 occ:0.50 F3 A:GJ8301 0.0 14.3 0.5 F3 A:GJ8301 1.1 17.3 0.5 C1 A:GJ8301 1.4 14.3 0.5 C1 A:GJ8301 1.4 16.5 0.5 F2 A:GJ8301 1.5 16.7 0.5 F2 A:GJ8301 2.2 15.3 0.5 F1 A:GJ8301 2.2 13.7 0.5 C2 A:GJ8301 2.4 12.6 0.5 F1 A:GJ8301 2.5 16.0 0.5 C2 A:GJ8301 2.5 14.2 0.5 CZ A:PHE184 3.4 16.1 1.0 CE2 A:PHE114 3.6 17.9 1.0 CD2 A:PHE114 3.6 16.7 1.0 CD1 A:PHE110 3.7 13.0 1.0 C3 A:GJ8301 3.7 12.1 0.5 CE1 A:PHE184 3.8 17.9 1.0 C3 A:GJ8301 3.8 13.2 0.5 CB A:PHE110 4.0 11.8 1.0 CH2 A:TRP138 4.0 17.4 1.0 CG A:PHE110 4.1 11.8 1.0 CZ2 A:TRP138 4.2 18.6 1.0 CZ A:PHE114 4.3 18.0 1.0 CE2 A:PHE184 4.3 15.5 1.0 CG A:PHE114 4.5 14.3 1.0 CD1 A:LEU183 4.5 13.9 1.0 CE1 A:PHE110 4.6 12.0 1.0 CZ3 A:TRP145 4.6 14.0 1.0 N1 A:GJ8301 4.8 11.8 0.5 CA A:GLU180 4.8 10.8 1.0 N1 A:GJ8301 4.9 12.5 0.5 O1 A:GJ8301 4.9 12.7 0.5 CA A:PHE110 5.0 11.5 1.0 O1 A:GJ8301 5.0 13.3 0.5 CD1 A:PHE184 5.0 17.3 1.0 CE1 A:PHE114 5.0 17.4 1.0

Fluorine binding site 6 out of 6 in the Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Transcriptional Repressor Ethr From Mycobacterium Tuberculosis in Complex with BDM44852 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:17.3 occ:0.50 F3 A:GJ8301 0.0 17.3 0.5 F3 A:GJ8301 1.1 14.3 0.5 C1 A:GJ8301 1.4 16.5 0.5 C1 A:GJ8301 1.6 14.3 0.5 F1 A:GJ8301 1.9 13.7 0.5 F1 A:GJ8301 2.1 16.0 0.5 F2 A:GJ8301 2.2 16.7 0.5 C2 A:GJ8301 2.3 12.6 0.5 C2 A:GJ8301 2.3 14.2 0.5 F2 A:GJ8301 2.8 15.3 0.5 CH2 A:TRP138 3.3 17.4 1.0 CZ2 A:TRP138 3.4 18.6 1.0 CE2 A:PHE114 3.6 17.9 1.0 CZ3 A:TRP145 3.7 14.0 1.0 C3 A:GJ8301 3.7 12.1 0.5 C3 A:GJ8301 3.7 13.2 0.5 CZ A:PHE184 3.7 16.1 1.0 CD1 A:PHE110 3.8 13.0 1.0 CD2 A:PHE114 4.0 16.7 1.0 CZ A:PHE114 4.1 18.0 1.0 CE3 A:TRP145 4.3 13.0 1.0 CH2 A:TRP145 4.4 13.5 1.0 CE1 A:PHE184 4.4 17.9 1.0 CE1 A:PHE110 4.4 12.0 1.0 CZ3 A:TRP138 4.5 18.8 1.0 CE2 A:PHE184 4.5 15.5 1.0 SD A:MET142 4.5 15.1 1.0 CG A:PHE110 4.5 11.8 1.0 CB A:PHE110 4.7 11.8 1.0 N1 A:GJ8301 4.7 11.8 0.5 CE2 A:TRP138 4.8 16.9 1.0 N1 A:GJ8301 4.8 12.5 0.5 CG A:PHE114 4.9 14.3 1.0 CE1 A:PHE114 4.9 17.4 1.0

A.Tanina, A.Wohlkonig, S.H.Soror, M.Flipo, B.Villemagne, H.Prevet, B.Deprez, M.Moune, H.Peree, F.Meyer, A.R.Baulard, N.Willand, R.Wintjens. A Comprehensive Analysis of the Protein-Ligand Interactions in Crystal Structures of Mycobacterium Tuberculosis Ethr. Biochim Biophys Acta V.1867 248 2018PROTEINS Proteom.
ISSN: ISSN 1878-1454
PubMed: 30553830
DOI: 10.1016/J.BBAPAP.2018.12.003