Fluorine in PDB 7nlx: Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol.:
2.7.2.8;

The structure of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol., PDB code: 7nlx was solved by V.Mendes, S.E.Thomas, J.Cory-Wright, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.87 / 2.23
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	174.48, 174.48, 72.541, 90, 90, 120
R / Rfree (%)	19.5 / 23.7

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol. (pdb code 7nlx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol., PDB code: 7nlx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol.


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 Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:85.7 occ:0.50 F13 A:97W301 0.0 85.7 0.5 C12 A:97W301 1.4 83.4 0.5 F15 A:97W301 2.2 81.3 0.5 F14 A:97W301 2.2 83.0 0.5 C08 A:97W301 2.3 83.3 0.5 C09 A:97W301 3.0 83.0 0.5 CD1 A:LEU134 3.3 75.5 1.0 C07 A:97W301 3.3 82.8 0.5 CD2 A:LEU168 3.4 80.7 1.0 CD2 A:LEU134 3.9 79.3 1.0 CG A:LEU134 4.0 77.0 1.0 CG A:LEU168 4.3 80.5 1.0 C10 A:97W301 4.3 82.3 0.5 CB A:LEU168 4.3 80.0 1.0 CD1 A:LEU168 4.4 77.8 1.0 O A:ALA164 4.5 94.1 1.0 CG2 A:ILE127 4.5 59.9 1.0 C06 A:97W301 4.5 83.1 0.5 C11 A:97W301 4.9 82.8 0.5 CB A:ALA132 4.9 71.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol.


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 Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:83.0 occ:0.50 F14 A:97W301 0.0 83.0 0.5 C12 A:97W301 1.4 83.4 0.5 F13 A:97W301 2.2 85.7 0.5 F15 A:97W301 2.3 81.3 0.5 C08 A:97W301 2.4 83.3 0.5 C09 A:97W301 2.8 83.0 0.5 C07 A:97W301 3.5 82.8 0.5 CB A:ALA132 3.6 71.7 1.0 C10 A:97W301 4.2 82.3 0.5 C06 A:97W301 4.7 83.1 0.5 CD1 A:LEU134 4.7 75.5 1.0 CD2 A:LEU134 4.8 79.3 1.0 CG A:LEU134 4.9 77.0 1.0 C11 A:97W301 5.0 82.8 0.5

Fluorine binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol.


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 Mycobacterium Tuberculosis Argb in Complex with 7-(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:81.3 occ:0.50 F15 A:97W301 0.0 81.3 0.5 C12 A:97W301 1.4 83.4 0.5 F13 A:97W301 2.2 85.7 0.5 F14 A:97W301 2.3 83.0 0.5 C08 A:97W301 2.4 83.3 0.5 C07 A:97W301 2.7 82.8 0.5 CD1 A:LEU134 3.5 75.5 1.0 C09 A:97W301 3.7 83.0 0.5 CB A:ALA132 3.8 71.7 1.0 CG2 A:ILE127 3.9 59.9 1.0 CG A:LEU134 4.1 77.0 1.0 C06 A:97W301 4.2 83.1 0.5 CB A:ASP131 4.2 55.3 1.0 O A:ASP131 4.2 59.0 1.0 C A:ASP131 4.3 67.0 1.0 N A:ALA132 4.6 68.1 1.0 CD2 A:LEU134 4.7 79.3 1.0 C10 A:97W301 4.8 82.3 0.5 CA A:ALA132 4.8 76.5 1.0 CA A:ASP131 4.9 63.8 1.0 N05 A:97W301 5.0 81.4 0.5 C11 A:97W301 5.0 82.8 0.5

P.Gupta, S.E.Thomas, S.A.Zaidan, M.A.Pasillas, J.Cory-Wright, V.Sebastian-Perez, A.Burgess, E.Cattermole, C.Meghir, C.Abell, A.G.Coyne, W.R.Jacobs, T.L.Blundell, S.Tiwari, V.Mendes. A Fragment-Based Approach to Assess the Ligandability of Argb, Argc, Argd and Argf in the L-Arginine Biosynthetic Pathway of Mycobacterium Tuberculosis Comput Struct Biotechnol J V. 19 3491 2021.
ISSN: ESSN 2001-0370
DOI: 10.1016/J.CSBJ.2021.06.006