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Chlorine 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:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of the M.Tuberculosis Enoyl-Reductase Inha in Complex with GSK625, PDB code: 5jfo:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5jfo

Go back to Chlorine Binding Sites List in 5jfo
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl302

b:92.0
occ:1.00
 CL7 A:6KA302 0.0 92.0 1.0
C1 A:6KA302 1.8 48.1 1.0
C6 A:6KA302 2.7 78.1 1.0
C2 A:6KA302 2.8 72.0 1.0
C9 A:6KA302 3.1 74.0 1.0
CB A:ALA198 3.5 78.7 1.0
C A:ALA198 3.7 92.0 1.0
N A:MET199 3.7 86.8 1.0
S17 A:6KA302 3.8 65.7 1.0
N14 A:6KA302 3.8 65.8 1.0
O A:ALA198 3.8 89.1 1.0
SD A:MET199 3.8 90.7 1.0
CG A:MET199 4.0 91.4 1.0
N10 A:6KA302 4.0 60.4 1.0
C5 A:6KA302 4.0 80.5 1.0
CA A:MET199 4.0 78.7 1.0
C3 A:6KA302 4.1 75.9 1.0
CA A:ALA198 4.2 87.6 1.0
C27 A:6KA302 4.3 44.7 1.0
CG2 A:ILE202 4.5 0.3 1.0
C4 A:6KA302 4.6 78.0 1.0
CB A:MET199 4.6 82.2 1.0
CE A:MET103 4.7 69.6 1.0
N23 A:6KA302 4.9 73.8 1.0

Chlorine binding site 2 out of 4 in 5jfo

Go back to Chlorine Binding Sites List in 5jfo
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl302

b:0.1
occ:1.00
 CL7 B:6KA302 0.0 0.1 1.0
C1 B:6KA302 1.8 84.4 1.0
C2 B:6KA302 2.8 81.4 1.0
C6 B:6KA302 2.8 78.2 1.0
C9 B:6KA302 3.1 87.7 1.0
CB B:ALA198 3.3 79.9 1.0
CE B:MET199 3.5 93.2 1.0
N14 B:6KA302 3.7 78.9 1.0
C B:ALA198 3.7 0.7 1.0
N B:MET199 3.8 0.5 1.0
S17 B:6KA302 3.8 80.0 1.0
N10 B:6KA302 3.9 76.2 1.0
O B:ALA198 4.0 0.3 1.0
SD B:MET199 4.0 0.5 1.0
C5 B:6KA302 4.1 74.6 1.0
CA B:ALA198 4.1 0.8 1.0
CG B:MET199 4.1 0.2 1.0
C3 B:6KA302 4.1 84.3 1.0
CA B:MET199 4.2 99.7 1.0
C27 B:6KA302 4.2 62.3 1.0
CE B:MET103 4.3 72.0 1.0
C4 B:6KA302 4.6 81.0 1.0
CG1 B:ILE202 4.7 0.3 1.0
N23 B:6KA302 4.8 91.4 1.0
CB B:MET199 4.8 94.4 1.0
C13 B:6KA302 4.9 80.5 1.0
C26 B:6KA302 5.0 78.3 1.0

Chlorine binding site 3 out of 4 in 5jfo

Go back to Chlorine Binding Sites List in 5jfo
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl302

b:91.3
occ:1.00
 CL7 C:6KA302 0.0 91.3 1.0
C1 C:6KA302 1.8 76.3 1.0
C6 C:6KA302 2.7 72.0 1.0
C2 C:6KA302 2.9 79.9 1.0
C9 C:6KA302 3.3 81.6 1.0
CB C:ALA198 3.3 77.6 1.0
C C:ALA198 3.5 94.3 1.0
N C:MET199 3.5 93.4 1.0
O C:ALA198 3.6 93.3 1.0
N14 C:6KA302 3.8 58.4 1.0
S17 C:6KA302 3.9 69.1 1.0
CA C:MET199 3.9 85.3 1.0
SD C:MET199 4.0 0.2 1.0
CG C:MET199 4.0 91.2 1.0
CA C:ALA198 4.0 93.8 1.0
C5 C:6KA302 4.0 84.6 1.0
N10 C:6KA302 4.1 62.0 1.0
C3 C:6KA302 4.2 82.1 1.0
C27 C:6KA302 4.3 66.5 1.0
CG2 C:ILE202 4.6 95.4 1.0
CB C:MET199 4.6 87.2 1.0
C4 C:6KA302 4.6 70.2 1.0
CE C:MET103 4.8 67.1 1.0
N23 C:6KA302 4.8 67.0 1.0
C21 C:6KA302 5.0 62.2 1.0

Chlorine binding site 4 out of 4 in 5jfo

Go back to Chlorine Binding Sites List in 5jfo
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl302

b:0.3
occ:1.00
 CL7 D:6KA302 0.0 0.3 1.0
C1 D:6KA302 1.8 0.2 1.0
C6 D:6KA302 2.7 95.6 1.0
C2 D:6KA302 2.9 0.9 1.0
N D:MET199 3.2 96.0 1.0
C D:ALA198 3.2 0.2 1.0
C9 D:6KA302 3.3 89.2 1.0
SD D:MET199 3.3 0.9 1.0
O D:ALA198 3.4 97.1 1.0
CG D:MET199 3.4 0.1 1.0
CA D:MET199 3.5 92.8 1.0
CB D:ALA198 3.5 80.1 1.0
CA D:ALA198 4.0 0.2 1.0
C27 D:6KA302 4.0 95.2 1.0
C5 D:6KA302 4.0 93.3 1.0
CB D:MET199 4.1 92.5 1.0
N14 D:6KA302 4.1 0.4 1.0
N10 D:6KA302 4.2 0.4 1.0
C3 D:6KA302 4.2 0.7 1.0
S17 D:6KA302 4.3 0.9 1.0
CE D:MET103 4.5 78.0 1.0
C4 D:6KA302 4.6 85.2 1.0
C26 D:6KA302 4.6 97.7 1.0
N23 D:6KA302 4.7 0.0 1.0
C D:MET199 4.8 1.0 1.0
CD1 D:ILE202 5.0 0.1 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: Fri Jul 26 10:01:10 2024

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