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Fluorine in PDB 5jfo: Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625

Enzymatic activity of Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625

All present enzymatic activity of Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625:
1.3.1.9;

Protein crystallography data

The structure of Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625, PDB code: 5jfo was solved by G.Gulten, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.69 / 2.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 90.161, 104.239, 190.847, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 23.1

Other elements in 5jfo:

The structure of Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625 also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625 (pdb code 5jfo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625, PDB code: 5jfo:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5jfo

Go back to Fluorine Binding Sites List in 5jfo
Fluorine binding site 1 out of 4 in the Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:78.5
occ:1.00
 F8 A:6KA302 0.0 78.5 1.0
C3 A:6KA302 1.3 75.9 1.0
C4 A:6KA302 2.3 78.0 1.0
C2 A:6KA302 2.5 72.0 1.0
CA A:GLY104 2.9 76.8 1.0
C11 A:6KA302 2.9 71.5 1.0
C9 A:6KA302 3.0 74.0 1.0
N10 A:6KA302 3.0 60.4 1.0
N A:GLY104 3.2 86.0 1.0
C5 A:6KA302 3.6 80.5 1.0
CD1 A:ILE202 3.7 96.0 1.0
C1 A:6KA302 3.7 48.1 1.0
C A:MET103 3.8 79.7 1.0
CD1 A:LEU207 3.9 95.6 1.0
C12 A:6KA302 4.0 74.1 1.0
O A:MET103 4.0 96.0 1.0
CG A:MET103 4.1 65.3 1.0
C6 A:6KA302 4.2 78.1 1.0
N14 A:6KA302 4.2 65.8 1.0
C A:GLY104 4.3 86.5 1.0
CB A:MET103 4.6 62.8 1.0
C13 A:6KA302 4.6 67.8 1.0
CE A:MET103 4.6 69.6 1.0
CA A:MET103 4.8 76.9 1.0
SD A:MET103 4.9 58.2 1.0
N A:ILE105 4.9 83.3 1.0
CG1 A:ILE202 4.9 94.7 1.0

Fluorine binding site 2 out of 4 in 5jfo

Go back to Fluorine Binding Sites List in 5jfo
Fluorine binding site 2 out of 4 in the Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:0.1
occ:1.00
 F8 B:6KA302 0.0 0.1 1.0
C3 B:6KA302 1.3 84.3 1.0
C4 B:6KA302 2.4 81.0 1.0
C2 B:6KA302 2.4 81.4 1.0
CA B:GLY104 2.9 79.3 1.0
C9 B:6KA302 2.9 87.7 1.0
C11 B:6KA302 3.0 78.3 1.0
N10 B:6KA302 3.1 76.2 1.0
N B:GLY104 3.5 93.3 1.0
C5 B:6KA302 3.7 74.6 1.0
C1 B:6KA302 3.7 84.4 1.0
CD2 B:LEU207 4.0 0.1 1.0
CG2 B:ILE202 4.1 0.7 1.0
C B:MET103 4.2 86.4 1.0
C6 B:6KA302 4.2 78.2 1.0
C B:GLY104 4.2 87.1 1.0
O B:MET103 4.2 97.9 1.0
C12 B:6KA302 4.3 71.5 1.0
N14 B:6KA302 4.4 78.9 1.0
N B:ILE105 4.7 79.9 1.0
CG B:MET103 4.7 69.3 1.0
C13 B:6KA302 4.9 80.5 1.0
CB B:ALA157 5.0 57.9 1.0

Fluorine binding site 3 out of 4 in 5jfo

Go back to Fluorine Binding Sites List in 5jfo
Fluorine binding site 3 out of 4 in the Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:0.3
occ:1.00
 F8 C:6KA302 0.0 0.3 1.0
C3 C:6KA302 1.3 82.1 1.0
C4 C:6KA302 2.3 70.2 1.0
C2 C:6KA302 2.4 79.9 1.0
C11 C:6KA302 2.9 76.9 1.0
C9 C:6KA302 2.9 81.6 1.0
CA C:GLY104 2.9 72.2 1.0
N10 C:6KA302 3.0 62.0 1.0
N C:GLY104 3.3 90.9 1.0
CD2 C:LEU207 3.5 97.8 1.0
C5 C:6KA302 3.6 84.6 1.0
CD1 C:ILE202 3.7 0.1 1.0
C1 C:6KA302 3.8 76.3 1.0
C C:MET103 3.9 87.1 1.0
C12 C:6KA302 4.0 81.1 1.0
O C:MET103 4.1 96.8 1.0
C6 C:6KA302 4.2 72.0 1.0
N14 C:6KA302 4.2 58.4 1.0
CG C:MET103 4.3 71.3 1.0
C C:GLY104 4.3 84.4 1.0
C13 C:6KA302 4.7 73.4 1.0
CB C:MET103 4.7 56.4 1.0
CG1 C:ILE202 4.8 97.2 1.0
CE C:MET103 4.9 67.1 1.0
N C:ILE105 4.9 91.1 1.0
CA C:MET103 4.9 72.9 1.0
CG C:LEU207 4.9 99.8 1.0

Fluorine binding site 4 out of 4 in 5jfo

Go back to Fluorine Binding Sites List in 5jfo
Fluorine binding site 4 out of 4 in the Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F302

b:93.2
occ:1.00
 F8 D:6KA302 0.0 93.2 1.0
C3 D:6KA302 1.3 0.7 1.0
C4 D:6KA302 2.4 85.2 1.0
C2 D:6KA302 2.4 0.9 1.0
C11 D:6KA302 2.8 97.9 1.0
C9 D:6KA302 2.9 89.2 1.0
CA D:GLY104 3.0 75.0 1.0
N10 D:6KA302 3.0 0.4 1.0
N D:GLY104 3.3 94.3 1.0
C5 D:6KA302 3.6 93.3 1.0
C1 D:6KA302 3.8 0.2 1.0
C D:MET103 3.8 89.5 1.0
O D:MET103 4.0 0.5 1.0
C12 D:6KA302 4.0 90.1 1.0
CG D:MET103 4.1 71.8 1.0
C6 D:6KA302 4.2 95.6 1.0
N14 D:6KA302 4.3 0.4 1.0
C D:GLY104 4.4 87.5 1.0
CD1 D:ILE202 4.5 0.1 1.0
CB D:MET103 4.5 69.2 1.0
CD1 D:LEU207 4.6 0.1 1.0
CG1 D:ILE202 4.6 0.7 1.0
C13 D:6KA302 4.7 0.7 1.0
CA D:MET103 4.8 78.9 1.0
CE D:MET103 4.9 78.0 1.0
N D:ILE105 5.0 88.6 1.0
SD D:MET103 5.0 91.9 1.0

Reference:

M.Martinez-Hoyos, E.Perez-Herran, G.Gulten, L.Encinas, D.Alvarez-Gomez, E.Alvarez, S.Ferrer-Bazaga, A.Garcia-Perez, F.Ortega, I.Angulo-Barturen, J.Rullas-Trincado, D.Blanco Ruano, P.Torres, P.Castaneda, S.Huss, R.Fernandez Menendez, S.Gonzalez Del Valle, L.Ballell, D.Barros, S.Modha, N.Dhar, F.Signorino-Gelo, J.D.Mckinney, J.F.Garcia-Bustos, J.L.Lavandera, J.C.Sacchettini, M.S.Jimenez, N.Martin-Casabona, J.Castro-Pichel, A.Mendoza-Losana. Antitubercular Drugs For An Old Target: GSK693 As A Promising Inha Direct Inhibitor. Ebiomedicine V. 8 291 2016.
ISSN: ESSN 2352-3964
PubMed: 27428438
DOI: 10.1016/J.EBIOM.2016.05.006
Page generated: Thu Aug 1 10:31:09 2024

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