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

The structure of Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound, PDB code: 7ngi 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)	86.17 / 1.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	121.66, 121.66, 33.769, 90, 90, 90
R / Rfree (%)	20 / 22.6

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound (pdb code 7ngi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Mycobacterium Tuberculosis Transcriptional Regulator Ethr with Bound Inhibitory Compound, PDB code: 7ngi:

Fluorine binding site 1 out of 1 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:F302 b:33.1 occ:1.00 F1 A:U9T302 0.0 33.1 1.0 C13 A:U9T302 1.3 26.9 1.0 C8 A:U9T302 2.3 30.3 1.0 C12 A:U9T302 2.3 27.6 1.0 C7 A:U9T302 2.7 25.6 1.0 OG1 A:THR149 3.0 13.0 1.0 O A:TRP145 3.4 13.6 1.0 C11 A:U9T302 3.6 31.0 1.0 C9 A:U9T302 3.6 28.2 1.0 CD2 A:TYR148 3.7 23.2 1.0 CD2 A:LEU87 3.8 24.9 1.0 C10 A:U9T302 4.0 29.3 1.0 N A:THR149 4.1 15.7 1.0 C6 A:U9T302 4.1 21.5 1.0 CB A:THR149 4.2 13.8 1.0 C A:TRP145 4.2 14.6 1.0 CA A:THR149 4.3 14.2 1.0 CD1 A:LEU87 4.4 26.3 1.0 CA A:TRP145 4.4 15.0 1.0 CB A:TRP145 4.4 14.3 1.0 CE2 A:TYR148 4.5 25.4 1.0 CB A:TYR148 4.5 19.0 1.0 CG A:TYR148 4.6 20.7 1.0 CE2 A:PHE110 4.7 18.2 1.0 CG A:LEU87 4.7 24.0 1.0 C A:TYR148 4.7 16.0 1.0 OD1 A:ASN176 4.8 14.0 1.0 N2 A:U9T302 4.8 22.8 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.