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Fluorine in PDB 6vsg: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17)

Enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17)

All present enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17):
1.5.1.3;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17), PDB code: 6vsg was solved by J.A.Ribeiro, M.V.B.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.54 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 60.912, 70.701, 72.135, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 22.2

Other elements in 6vsg:

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17) also contains other interesting chemical elements:

Cobalt (Co) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17) (pdb code 6vsg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17), PDB code: 6vsg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6vsg

Go back to Fluorine Binding Sites List in 6vsg
Fluorine binding site 1 out of 3 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17)


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 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:51.6
occ:1.00
 F1 A:X0V203 0.0 51.6 1.0
C1 A:X0V203 1.4 46.4 1.0
F2 A:X0V203 2.2 45.4 1.0
F3 A:X0V203 2.2 42.2 1.0
C2 A:X0V203 2.4 47.0 1.0
C7 A:X0V203 2.8 44.6 1.0
O A:HOH370 3.0 37.8 1.0
C4N A:NAP205 3.2 32.1 1.0
C4 A:X0V203 3.5 45.0 1.0
C5N A:NAP205 3.6 31.8 1.0
CD1 A:ILE20 3.8 23.8 1.0
C3N A:NAP205 3.9 31.4 1.0
C8 A:X0V203 4.2 39.8 1.0
N7N A:NAP205 4.3 16.1 1.0
C7N A:NAP205 4.4 30.5 1.0
C6N A:NAP205 4.4 31.2 1.0
O A:ILE94 4.5 23.4 1.0
C3 A:X0V203 4.7 41.3 1.0
O A:HOH320 4.7 27.2 1.0
C2N A:NAP205 4.7 31.1 1.0
O A:HOH380 4.9 41.9 1.0
O A:HOH375 4.9 30.2 1.0
C6 A:X0V203 4.9 35.6 1.0
N1N A:NAP205 4.9 28.1 1.0

Fluorine binding site 2 out of 3 in 6vsg

Go back to Fluorine Binding Sites List in 6vsg
Fluorine binding site 2 out of 3 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17)


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 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:45.4
occ:1.00
 F2 A:X0V203 0.0 45.4 1.0
C1 A:X0V203 1.4 46.4 1.0
F1 A:X0V203 2.2 51.6 1.0
F3 A:X0V203 2.2 42.2 1.0
C2 A:X0V203 2.4 47.0 1.0
C4 A:X0V203 2.7 45.0 1.0
CZ A:PHE31 3.0 20.0 1.0
CE1 A:PHE31 3.4 21.7 1.0
O A:HOH370 3.5 37.8 1.0
CE2 A:PHE31 3.6 20.1 1.0
C7 A:X0V203 3.6 44.6 1.0
CD1 A:ILE94 4.1 16.5 1.0
C3 A:X0V203 4.1 41.3 1.0
CD1 A:PHE31 4.1 21.0 1.0
O A:ILE94 4.2 23.4 1.0
CB A:ILE94 4.2 18.9 1.0
CD2 A:PHE31 4.3 18.3 1.0
C4N A:NAP205 4.4 32.1 1.0
CG A:PHE31 4.6 23.3 1.0
CG1 A:ILE94 4.6 17.2 1.0
O A:HOH375 4.7 30.2 1.0
C5N A:NAP205 4.7 31.8 1.0
C8 A:X0V203 4.8 39.8 1.0
C6 A:X0V203 4.9 35.6 1.0
CG2 A:ILE94 5.0 16.2 1.0
N1 A:X0V203 5.0 47.5 1.0

Fluorine binding site 3 out of 3 in 6vsg

Go back to Fluorine Binding Sites List in 6vsg
Fluorine binding site 3 out of 3 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 4- (Trifluoromethyl)Benzene-1,2-Diamine(Fragment 17) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:42.2
occ:1.00
 F3 A:X0V203 0.0 42.2 1.0
C1 A:X0V203 1.4 46.4 1.0
F2 A:X0V203 2.2 45.4 1.0
F1 A:X0V203 2.2 51.6 1.0
C2 A:X0V203 2.4 47.0 1.0
C7 A:X0V203 3.1 44.6 1.0
C4 A:X0V203 3.4 45.0 1.0
C5N A:NAP205 3.5 31.8 1.0
CG2 A:THR46 3.6 16.7 1.0
O A:ILE94 3.8 23.4 1.0
C4N A:NAP205 3.9 32.1 1.0
CD2 A:LEU50 4.0 24.1 1.0
CD1 A:ILE94 4.0 16.5 1.0
C6N A:NAP205 4.3 31.2 1.0
C8 A:X0V203 4.4 39.8 1.0
CG1 A:ILE94 4.6 17.2 1.0
C3 A:X0V203 4.6 41.3 1.0
O A:HOH320 4.6 27.2 1.0
CB A:ILE94 4.8 18.9 1.0
O A:HOH370 4.9 37.8 1.0
C A:ILE94 4.9 17.7 1.0
CZ A:PHE31 5.0 20.0 1.0
C6 A:X0V203 5.0 35.6 1.0

Reference:

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
Page generated: Fri Aug 2 03:14:54 2024

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