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Chlorine in PDB 3zxr: Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.:
6.3.1.2;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate., PDB code: 3zxr was solved by M.T.Nilsson, S.L.Mowbray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.95 / 2.15
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 133.260, 227.470, 200.590, 90.00, 90.00, 90.00
R / Rfree (%) 22.5 / 24.5

Other elements in 3zxr:

The structure of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. also contains other interesting chemical elements:

Magnesium (Mg) 18 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. (pdb code 3zxr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate., PDB code: 3zxr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3zxr

Go back to Chlorine Binding Sites List in 3zxr
Chlorine binding site 1 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:39.7
occ:1.00
 O A:HOH2237 3.0 37.4 1.0
O A:HOH2249 3.0 38.1 1.0
N A:SER424 3.3 36.0 1.0
O A:HOH2206 3.5 31.6 1.0
CB A:SER424 3.6 36.5 1.0
OG A:SER424 3.8 36.6 1.0
N A:LEU423 3.8 36.8 1.0
CB A:GLN422 3.9 38.5 1.0
CA A:SER424 4.0 36.5 1.0
CG2 A:ILE460 4.1 35.8 1.0
CG A:GLN422 4.1 40.4 1.0
CB A:LEU423 4.2 35.9 1.0
CG1 A:ILE460 4.2 36.1 1.0
NE2 A:GLN422 4.2 43.8 1.0
C A:LEU423 4.2 36.2 1.0
CA A:LEU423 4.2 36.3 1.0
CD A:GLN422 4.4 43.2 1.0
C A:GLN422 4.4 37.7 1.0
CB A:ILE460 4.6 36.3 1.0
CG2 A:VAL324 4.6 29.6 1.0
OD1 A:ASN464 4.7 42.1 1.0
CA A:GLN422 4.7 38.6 1.0
CA A:ILE460 4.9 36.4 1.0
CD1 A:ILE460 5.0 34.9 1.0

Chlorine binding site 2 out of 6 in 3zxr

Go back to Chlorine Binding Sites List in 3zxr
Chlorine binding site 2 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:39.3
occ:1.00
 O B:HOH2226 2.9 38.1 1.0
O B:HOH2215 3.2 37.6 1.0
N B:SER424 3.4 36.1 1.0
O B:HOH2189 3.5 31.5 1.0
CB B:SER424 3.7 36.5 1.0
N B:LEU423 3.8 36.7 1.0
OG B:SER424 3.8 36.9 1.0
CB B:GLN422 3.9 38.5 1.0
CB B:LEU423 4.1 36.1 1.0
CG2 B:ILE460 4.1 35.6 1.0
CG1 B:ILE460 4.1 36.3 1.0
CA B:SER424 4.1 36.6 1.0
CG B:GLN422 4.2 40.3 1.0
CA B:LEU423 4.2 36.4 1.0
NE2 B:GLN422 4.2 43.7 1.0
C B:LEU423 4.3 36.4 1.0
CD B:GLN422 4.4 43.1 1.0
C B:GLN422 4.4 37.6 1.0
CG2 B:VAL324 4.5 29.5 1.0
CB B:ILE460 4.6 36.4 1.0
OD1 B:ASN464 4.7 42.1 1.0
CA B:GLN422 4.7 38.5 1.0
CA B:ILE460 4.9 36.4 1.0

Chlorine binding site 3 out of 6 in 3zxr

Go back to Chlorine Binding Sites List in 3zxr
Chlorine binding site 3 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl507

b:39.8
occ:1.00
 O C:HOH2218 3.1 37.2 1.0
O C:HOH2228 3.2 38.0 1.0
N C:SER424 3.4 36.1 1.0
O C:HOH2190 3.4 31.5 1.0
CB C:SER424 3.6 36.5 1.0
OG C:SER424 3.7 36.9 1.0
N C:LEU423 3.8 36.8 1.0
CB C:GLN422 3.9 38.5 1.0
CG2 C:ILE460 4.1 35.8 1.0
CA C:SER424 4.1 36.5 1.0
CG1 C:ILE460 4.1 36.1 1.0
CB C:LEU423 4.1 35.9 1.0
CG C:GLN422 4.1 40.3 1.0
CA C:LEU423 4.2 36.3 1.0
C C:LEU423 4.3 36.2 1.0
NE2 C:GLN422 4.3 43.7 1.0
CD C:GLN422 4.4 43.2 1.0
C C:GLN422 4.5 37.5 1.0
CG2 C:VAL324 4.5 29.5 1.0
CB C:ILE460 4.5 36.3 1.0
OD1 C:ASN464 4.7 42.1 1.0
CA C:GLN422 4.7 38.4 1.0
CA C:ILE460 4.8 36.4 1.0

Chlorine binding site 4 out of 6 in 3zxr

Go back to Chlorine Binding Sites List in 3zxr
Chlorine binding site 4 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:40.0
occ:1.00
 O D:HOH2226 3.1 38.1 1.0
O D:HOH2214 3.2 37.5 1.0
N D:SER424 3.4 36.2 1.0
O D:HOH2189 3.5 31.6 1.0
CB D:SER424 3.7 36.4 1.0
OG D:SER424 3.7 36.8 1.0
N D:LEU423 3.8 36.7 1.0
CB D:GLN422 3.9 38.6 1.0
CG2 D:ILE460 4.1 35.7 1.0
CG1 D:ILE460 4.1 36.2 1.0
CA D:SER424 4.1 36.3 1.0
CB D:LEU423 4.1 36.1 1.0
CG D:GLN422 4.1 40.4 1.0
CA D:LEU423 4.2 36.3 1.0
C D:LEU423 4.3 36.3 1.0
NE2 D:GLN422 4.3 43.7 1.0
CD D:GLN422 4.4 43.2 1.0
C D:GLN422 4.4 37.7 1.0
CB D:ILE460 4.5 36.4 1.0
CG2 D:VAL324 4.5 29.6 1.0
OD1 D:ASN464 4.7 42.0 1.0
CA D:GLN422 4.7 38.5 1.0
CA D:ILE460 4.8 36.4 1.0

Chlorine binding site 5 out of 6 in 3zxr

Go back to Chlorine Binding Sites List in 3zxr
Chlorine binding site 5 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl507

b:40.0
occ:1.00
 O E:HOH2225 2.9 38.2 1.0
O E:HOH2214 3.1 37.0 1.0
N E:SER424 3.4 36.2 1.0
O E:HOH2187 3.5 31.4 1.0
CB E:SER424 3.7 36.5 1.0
N E:LEU423 3.7 36.7 1.0
OG E:SER424 3.9 37.3 1.0
CB E:GLN422 4.0 38.6 1.0
CG2 E:ILE460 4.0 35.9 1.0
CG1 E:ILE460 4.0 36.0 1.0
CB E:LEU423 4.1 36.0 1.0
CA E:SER424 4.1 36.5 1.0
CA E:LEU423 4.2 36.4 1.0
C E:LEU423 4.3 36.4 1.0
CG E:GLN422 4.3 40.4 1.0
CG2 E:VAL324 4.4 29.8 1.0
NE2 E:GLN422 4.4 43.7 1.0
C E:GLN422 4.5 37.6 1.0
CB E:ILE460 4.5 36.2 1.0
CD E:GLN422 4.5 43.1 1.0
OD1 E:ASN464 4.7 41.8 1.0
CA E:ILE460 4.7 36.2 1.0
CA E:GLN422 4.8 38.4 1.0
CD1 E:ILE460 4.9 34.9 1.0

Chlorine binding site 6 out of 6 in 3zxr

Go back to Chlorine Binding Sites List in 3zxr
Chlorine binding site 6 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl507

b:39.3
occ:1.00
 O F:HOH2193 3.0 37.5 1.0
O F:HOH2204 3.0 38.1 1.0
N F:SER424 3.4 36.1 1.0
O F:HOH2168 3.5 31.5 1.0
CB F:SER424 3.6 36.5 1.0
OG F:SER424 3.8 36.9 1.0
N F:LEU423 3.8 36.7 1.0
CB F:GLN422 3.8 38.5 1.0
CA F:SER424 4.1 36.6 1.0
CG2 F:ILE460 4.1 35.7 1.0
CG F:GLN422 4.1 40.4 1.0
CG1 F:ILE460 4.2 36.1 1.0
NE2 F:GLN422 4.2 43.7 1.0
CB F:LEU423 4.2 36.1 1.0
CA F:LEU423 4.3 36.4 1.0
C F:LEU423 4.3 36.4 1.0
CD F:GLN422 4.3 43.0 1.0
C F:GLN422 4.4 37.6 1.0
CG2 F:VAL324 4.6 29.6 1.0
CB F:ILE460 4.6 36.5 1.0
CA F:GLN422 4.7 38.3 1.0
OD1 F:ASN464 4.7 42.0 1.0
CA F:ILE460 4.9 36.4 1.0

Reference:

J.Gising, M.T.Nilsson, L.R.Odell, S.Yahiaoui, M.Lindh, H.Iyer, A.M.Sinha, B.R.Srinivasa, M.Larhed, S.L.Mowbray, A.Karlen. Trisubstituted Imidazoles As Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors. J.Med.Chem. V. 55 2894 2012.
ISSN: ISSN 0022-2623
PubMed: 22369127
DOI: 10.1021/JM201212H
Page generated: Sun Jul 21 08:37:52 2024

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