Fluorine in PDB 8cow: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine, PDB code: 8cow was solved by T.J.Kirkman, M.V.B.Dias, A.G.Coyne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.02 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.104, 72.507, 71.794, 90, 90, 90
R / Rfree (%)	21.6 / 25.6

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine 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 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine (pdb code 8cow). 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 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine, PDB code: 8cow:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine


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 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:41.0 occ:1.00 F01 A:VB0202 0.0 41.0 1.0 C06 A:VB0202 1.4 35.5 1.0 C05 A:VB0202 2.4 30.9 1.0 C07 A:VB0202 2.4 37.2 1.0 C02 A:VB0202 2.9 24.6 1.0 CD1 A:PHE31 2.9 25.7 1.0 CG A:PHE31 3.1 22.7 1.0 CB A:PHE31 3.4 24.4 1.0 C03 A:VB0202 3.5 26.8 1.0 CE1 A:PHE31 3.5 26.7 1.0 N02 A:VB0202 3.6 26.6 1.0 C10 A:VB0202 3.7 34.5 1.0 C08 A:VB0202 3.7 36.0 1.0 C11 A:VB0202 3.7 27.1 1.0 CD2 A:PHE31 3.8 24.1 1.0 CA A:GLN28 4.1 26.4 1.0 C09 A:VB0202 4.2 36.6 1.0 CZ A:PHE31 4.2 24.1 1.0 O A:HOH312 4.2 41.3 1.0 CG A:GLN28 4.3 33.1 1.0 C12 A:VB0202 4.3 32.8 1.0 CE2 A:PHE31 4.4 26.4 1.0 CB A:GLN28 4.4 26.7 1.0 C04 A:VB0202 4.5 22.2 1.0 O A:GLN28 4.6 26.0 1.0 C01 A:VB0202 4.6 26.2 1.0 OD2 A:ASP27 4.8 27.9 1.0 C A:GLN28 4.8 27.9 1.0 CA A:PHE31 4.8 24.9 1.0 N A:GLN28 4.9 26.6 1.0 O A:ASP27 4.9 33.4 1.0 O3 A:SO4206 5.0 30.0 1.0 N01 A:VB0202 5.0 25.0 1.0

Fluorine binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine


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 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:47.1 occ:1.00 F01 B:VB0202 0.0 47.1 1.0 C06 B:VB0202 1.4 43.7 1.0 C05 B:VB0202 2.4 35.8 1.0 C07 B:VB0202 2.4 42.9 1.0 C02 B:VB0202 2.8 26.9 1.0 CG B:PHE31 3.4 23.9 1.0 N02 B:VB0202 3.4 25.4 1.0 CD2 B:PHE31 3.4 23.6 1.0 CB B:PHE31 3.5 22.6 1.0 C03 B:VB0202 3.5 25.7 1.0 C10 B:VB0202 3.6 42.0 1.0 C08 B:VB0202 3.7 44.4 1.0 CA B:GLN28 3.8 26.8 1.0 C11 B:VB0202 4.0 30.1 1.0 C09 B:VB0202 4.2 45.7 1.0 CD1 B:PHE31 4.2 23.6 1.0 CE2 B:PHE31 4.2 22.5 1.0 CB B:GLN28 4.4 31.3 1.0 OD2 B:ASP27 4.4 25.8 1.0 C01 B:VB0202 4.4 20.3 1.0 CG B:GLN28 4.5 41.0 1.0 C04 B:VB0202 4.5 24.8 1.0 O B:GLN28 4.5 23.5 1.0 O B:ASP27 4.5 23.2 1.0 N B:GLN28 4.5 26.6 1.0 C B:GLN28 4.7 26.1 1.0 C12 B:VB0202 4.7 34.2 1.0 O B:HOH311 4.7 52.1 1.0 C B:ASP27 4.8 24.3 1.0 CE1 B:PHE31 4.8 21.7 1.0 CZ B:PHE31 4.8 22.9 1.0 N01 B:VB0202 4.9 20.4 1.0 CA B:PHE31 4.9 23.6 1.0

T.J.Kirkman, M.V.B.Dias. Currently Unpublished To Be Published.