Fluorine in PDB 6vv6: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113

All present enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113:
1.5.1.3;

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113, PDB code: 6vv6 was solved by J.A.Ribeiro, M.V.B.Dias, S.M.Chaves-Pacheco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.35 / 2.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.681, 71.812, 72.041, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 24.9

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113 also contains other interesting chemical elements:

Cobalt

(Co)

2 atoms

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113 (pdb code 6vv6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113, PDB code: 6vv6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:61.4 occ:1.00 F12 A:RPJ203 0.0 61.4 1.0 C11 A:RPJ203 1.4 59.4 1.0 C13 A:RPJ203 2.4 60.1 1.0 C10 A:RPJ203 2.4 62.8 1.0 NH2 A:ARG23 2.8 20.1 1.0 CZ A:ARG23 3.4 21.9 1.0 C14 A:RPJ203 3.6 64.3 1.0 C09 A:RPJ203 3.6 69.7 1.0 NH1 A:ARG23 3.7 29.8 1.0 C08 A:RPJ203 4.1 70.6 1.0 CD A:PRO51 4.3 39.4 1.0 NE A:ARG23 4.4 17.4 1.0 CG A:PRO51 4.5 40.1 1.0 O A:HOH332 4.9 15.1 1.0

Fluorine binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113 within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:80.7 occ:1.00 F12 B:RPJ203 0.0 80.7 1.0 C11 B:RPJ203 1.4 92.8 1.0 C10 B:RPJ203 2.4 90.5 1.0 C13 B:RPJ203 2.4 0.3 1.0 CD B:PRO51 3.6 34.8 1.0 C09 B:RPJ203 3.6 97.7 1.0 C14 B:RPJ203 3.7 0.7 1.0 CD2 B:LEU50 3.8 30.6 1.0 O B:HOH325 4.1 29.0 1.0 C08 B:RPJ203 4.2 0.1 1.0 CG1 B:VAL54 4.3 41.3 1.0 C19 B:RPJ203 4.4 98.3 1.0 CG B:PRO51 4.4 38.0 1.0 CA B:LEU50 4.6 27.4 1.0 CG2 B:VAL54 4.7 42.8 1.0 N B:PRO51 4.8 29.1 1.0 CB B:VAL54 4.8 34.3 1.0 CB B:LEU50 4.8 27.0 1.0 CG B:LEU50 4.9 22.3 1.0 C27 B:RPJ203 4.9 99.6 1.0

J.A.Ribeiro, A.Hammer, G.A.Libreros-Zuniga, S.M.Chavez-Pacheco, P.Tyrakis, G.S.De Oliveira, T.Kirkman, J.El Bakali, S.A.Rocco, M.L.Sforca, R.Parise-Filho, A.G.Coyne, T.L.Blundell, C.Abell, M.V.B.Dias. Using A Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase Frommycobacterium Tuberculosis. Acs Infect Dis. V. 6 2192 2020.
ISSN: ESSN 2373-8227
PubMed: 32603583
DOI: 10.1021/ACSINFECDIS.0C00263