Fluorine in PDB 7nlz: Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 5-Methoxy-6-(Trifluoromethyl)Indole.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 5-Methoxy-6-(Trifluoromethyl)Indole.:
2.7.2.8;

The structure of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 5-Methoxy-6-(Trifluoromethyl)Indole., PDB code: 7nlz 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)	52.37 / 2.16
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	174.061, 174.061, 72.813, 90, 90, 120
R / Rfree (%)	19.1 / 23.8

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 5-Methoxy-6-(Trifluoromethyl)Indole. (pdb code 7nlz). 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 5-Methoxy-6-(Trifluoromethyl)Indole., PDB code: 7nlz:
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 5-Methoxy-6-(Trifluoromethyl)Indole.


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 5-Methoxy-6-(Trifluoromethyl)Indole. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:96.9 occ:0.50 F13 A:98Q301 0.0 96.9 0.5 C12 A:98Q301 1.4 96.5 0.5 F15 A:98Q301 2.2 96.5 0.5 F14 A:98Q301 2.3 96.8 0.5 C11 A:98Q301 2.4 95.0 0.5 O02 A:98Q301 2.7 93.8 0.5 C03 A:98Q301 2.9 94.7 0.5 C10 A:98Q301 3.5 94.8 0.5 C01 A:98Q301 4.1 90.7 0.5 C04 A:98Q301 4.2 94.9 0.5 CB A:ALA132 4.4 64.6 1.0 C09 A:98Q301 4.7 95.7 0.5 C05 A:98Q301 5.0 95.7 0.5

Fluorine binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 5-Methoxy-6-(Trifluoromethyl)Indole.


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 5-Methoxy-6-(Trifluoromethyl)Indole. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:96.8 occ:0.50 F14 A:98Q301 0.0 96.8 0.5 C12 A:98Q301 1.4 96.5 0.5 F15 A:98Q301 2.2 96.5 0.5 F13 A:98Q301 2.3 96.9 0.5 C11 A:98Q301 2.3 95.0 0.5 C10 A:98Q301 2.6 94.8 0.5 C03 A:98Q301 3.6 94.7 0.5 CG2 A:ILE127 4.0 66.7 1.0 C09 A:98Q301 4.1 95.7 0.5 O02 A:98Q301 4.2 93.8 0.5 CD1 A:LEU134 4.5 76.0 1.0 CB A:ASP131 4.7 52.9 1.0 CD2 A:LEU168 4.7 75.6 1.0 C04 A:98Q301 4.7 94.9 0.5 CB A:ALA132 4.8 64.6 1.0 C05 A:98Q301 4.9 95.7 0.5

Fluorine binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 5-Methoxy-6-(Trifluoromethyl)Indole.


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 5-Methoxy-6-(Trifluoromethyl)Indole. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:96.5 occ:0.50 F15 A:98Q301 0.0 96.5 0.5 C12 A:98Q301 1.4 96.5 0.5 F13 A:98Q301 2.2 96.9 0.5 F14 A:98Q301 2.2 96.8 0.5 C11 A:98Q301 2.4 95.0 0.5 C03 A:98Q301 3.0 94.7 0.5 O02 A:98Q301 3.0 93.8 0.5 CD2 A:LEU168 3.3 75.6 1.0 C10 A:98Q301 3.4 94.8 0.5 CD1 A:LEU168 3.8 71.1 1.0 CG A:LEU168 3.9 74.9 1.0 CB A:LEU168 4.1 75.3 1.0 C01 A:98Q301 4.2 90.7 0.5 CD1 A:LEU134 4.3 76.0 1.0 C04 A:98Q301 4.3 94.9 0.5 C09 A:98Q301 4.6 95.7 0.5 O A:ALA164 4.7 100.0 1.0 CG2 A:ILE127 4.8 66.7 1.0 CD2 A:LEU134 4.9 82.9 1.0 C05 A:98Q301 5.0 95.7 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