Atomistry » Chlorine » PDB 5jen-5jkc » 5jfo
Atomistry »
  Chlorine »
    PDB 5jen-5jkc »
      5jfo »

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: Sat Jul 12 03:35:47 2025

Last articles

Cl in 8B2Y
Cl in 8B4X
Cl in 8B4W
Cl in 8B4V
Cl in 8B4U
Cl in 8B3V
Cl in 8B4Q
Cl in 8B46
Cl in 8B3U
Cl in 8B3T
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy