Atomistry » Chlorine » PDB 3zx2-4a7d » 3zxr
Atomistry »
  Chlorine »
    PDB 3zx2-4a7d »
      3zxr »

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: Sat Dec 12 10:22:33 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy