Fluorine in PDB 7ngr: Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound

The structure of Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound, PDB code: 7ngr was solved by C.W.E.Tomlinson, N.J.Tatum, E.Pohl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.14 / 1.92
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	121.61, 121.61, 33.74, 90, 90, 90
R / Rfree (%)	20.8 / 25

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound (pdb code 7ngr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound, PDB code: 7ngr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:42.6 occ:1.00 F1 A:U9Z301 0.0 42.6 1.0 C10 A:U9Z301 1.3 44.0 1.0 F2 A:U9Z301 2.1 50.1 1.0 F3 A:U9Z301 2.1 50.0 1.0 C9 A:U9Z301 2.4 34.8 1.0 C11 A:U9Z301 2.8 30.3 1.0 CE3 A:TRP103 3.3 27.7 1.0 CZ3 A:TRP103 3.5 26.2 1.0 C8 A:U9Z301 3.6 33.1 1.0 CA A:GLY106 3.8 24.2 1.0 C A:GLY106 4.1 23.2 1.0 CZ3 A:TRP207 4.1 23.6 1.0 N A:ILE107 4.1 22.0 1.0 C12 A:U9Z301 4.1 29.0 1.0 O A:TRP103 4.2 26.6 1.0 CD2 A:TRP103 4.5 27.0 1.0 CH2 A:TRP207 4.7 23.4 1.0 CA A:TRP103 4.7 27.4 1.0 CE3 A:TRP207 4.7 22.1 1.0 C7 A:U9Z301 4.7 31.6 1.0 N A:GLY106 4.7 23.4 1.0 CG1 A:ILE107 4.8 21.1 1.0 CH2 A:TRP103 4.8 28.2 1.0 O A:GLY106 4.8 24.1 1.0 C6 A:U9Z301 5.0 29.8 1.0 C A:TRP103 5.0 26.7 1.0

Fluorine binding site 2 out of 3 in the Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:50.1 occ:1.00 F2 A:U9Z301 0.0 50.1 1.0 C10 A:U9Z301 1.3 44.0 1.0 F1 A:U9Z301 2.1 42.6 1.0 F3 A:U9Z301 2.1 50.0 1.0 C9 A:U9Z301 2.4 34.8 1.0 C8 A:U9Z301 2.8 33.1 1.0 CZ3 A:TRP103 3.4 26.2 1.0 C11 A:U9Z301 3.5 30.3 1.0 OG1 A:THR149 3.8 23.3 1.0 CD2 A:TYR148 3.9 34.5 1.0 CE2 A:TYR148 4.0 34.5 1.0 CE3 A:TRP103 4.0 27.7 1.0 C7 A:U9Z301 4.1 31.6 1.0 CA A:THR149 4.2 22.7 1.0 CZ3 A:TRP207 4.3 23.6 1.0 CB A:THR149 4.4 22.4 1.0 CH2 A:TRP103 4.4 28.2 1.0 N A:THR149 4.7 22.9 1.0 CH2 A:TRP207 4.7 23.4 1.0 C12 A:U9Z301 4.7 29.0 1.0 CG2 A:THR149 4.7 22.3 1.0 CG2 A:VAL152 4.9 25.9 1.0 C6 A:U9Z301 4.9 29.8 1.0

Fluorine binding site 3 out of 3 in the Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:50.0 occ:1.00 F3 A:U9Z301 0.0 50.0 1.0 C10 A:U9Z301 1.3 44.0 1.0 F1 A:U9Z301 2.1 42.6 1.0 F2 A:U9Z301 2.1 50.1 1.0 C9 A:U9Z301 2.3 34.8 1.0 C8 A:U9Z301 3.1 33.1 1.0 C11 A:U9Z301 3.3 30.3 1.0 CD1 A:LEU87 3.3 36.9 1.0 CA A:GLY106 3.8 24.2 1.0 CE2 A:TYR148 4.0 34.5 1.0 C A:GLY106 4.1 23.2 1.0 CD2 A:TYR148 4.2 34.5 1.0 C7 A:U9Z301 4.4 31.6 1.0 O A:GLY106 4.4 24.1 1.0 C12 A:U9Z301 4.5 29.0 1.0 CD2 A:LEU87 4.5 34.7 1.0 CG A:LEU87 4.5 35.6 1.0 N A:ILE107 4.8 22.0 1.0 C6 A:U9Z301 4.9 29.8 1.0 CE2 A:PHE110 5.0 27.4 1.0

N.J.Tatum, C.W.E.Tomlinson, R.Frita, R.Bennett, A.R.Baulard, E.Pohl, M.O.Kitching. Systematic Exploration of the Hydrophobic Capacity of the Ethr Binding Site For Lead Compound Optimization To Be Published.