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Chlorine in PDB 4acf: Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate.

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) 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 Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate., PDB code: 4acf 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) 20.00 / 2.00
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 132.590, 227.390, 202.350, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 19.8

Other elements in 4acf:

The structure of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate. also contains other interesting chemical elements:

Bromine (Br) 6 atoms
Magnesium (Mg) 24 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate. (pdb code 4acf). 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 Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate., PDB code: 4acf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4acf

Go back to Chlorine Binding Sites List in 4acf
Chlorine binding site 1 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) 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 Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1485

b:22.8
occ:1.00
 O A:HOH2343 3.2 23.8 1.0
O A:HOH2318 3.2 33.4 1.0
N A:SER424 3.3 16.7 1.0
O A:HOH2268 3.4 19.4 1.0
CB A:SER424 3.7 18.1 1.0
OG A:SER424 3.7 17.8 1.0
N A:LEU423 3.8 17.8 1.0
CB A:GLN422 4.0 21.4 1.0
CG2 A:ILE460 4.0 17.6 1.0
CB A:LEU423 4.1 17.7 1.0
NE2 A:GLN422 4.1 27.4 1.0
CA A:SER424 4.1 17.9 1.0
CG A:GLN422 4.2 23.5 1.0
CG1 A:ILE460 4.2 18.5 1.0
CA A:LEU423 4.2 17.6 1.0
C A:LEU423 4.2 17.1 1.0
CD A:GLN422 4.3 26.7 1.0
C A:GLN422 4.4 19.2 1.0
CG2 A:VAL324 4.6 14.8 1.0
CB A:ILE460 4.6 18.4 1.0
OD1 A:ASN464 4.6 29.5 1.0
CA A:GLN422 4.7 21.0 1.0
CD1 A:ILE460 4.9 16.6 1.0
CA A:ILE460 5.0 17.6 1.0

Chlorine binding site 2 out of 6 in 4acf

Go back to Chlorine Binding Sites List in 4acf
Chlorine binding site 2 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) 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 Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1485

b:23.5
occ:1.00
 O B:HOH2320 3.1 24.4 1.0
O B:HOH2295 3.2 33.4 1.0
N B:SER424 3.4 18.1 1.0
O B:HOH2249 3.4 19.4 1.0
OG B:SER424 3.6 21.6 1.0
CB B:SER424 3.7 19.4 1.0
CB B:GLN422 3.8 21.8 1.0
N B:LEU423 3.9 18.7 1.0
CG2 B:ILE460 4.0 16.7 1.0
NE2 B:GLN422 4.0 27.3 1.0
CG B:GLN422 4.1 24.0 1.0
CA B:SER424 4.1 18.9 1.0
CB B:LEU423 4.2 16.9 1.0
CG1 B:ILE460 4.2 16.8 1.0
C B:LEU423 4.3 17.6 1.0
CA B:LEU423 4.3 17.8 1.0
CD B:GLN422 4.3 26.6 1.0
C B:GLN422 4.5 20.4 1.0
OD1 B:ASN464 4.5 32.4 1.0
CB B:ILE460 4.6 17.4 1.0
CA B:GLN422 4.7 21.4 1.0
CG2 B:VAL324 4.8 15.8 1.0
CD1 B:ILE460 4.8 15.8 1.0
CA B:ILE460 4.9 17.6 1.0
CG1 B:VAL324 5.0 13.8 1.0

Chlorine binding site 3 out of 6 in 4acf

Go back to Chlorine Binding Sites List in 4acf
Chlorine binding site 3 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) 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 Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1485

b:23.6
occ:1.00
 O C:HOH2290 3.1 33.5 1.0
O C:HOH2315 3.2 24.4 1.0
N C:SER424 3.3 18.1 1.0
O C:HOH2246 3.4 19.5 1.0
CB C:SER424 3.7 20.3 1.0
OG C:SER424 3.7 21.0 1.0
N C:LEU423 3.7 18.7 1.0
CB C:GLN422 4.0 21.3 1.0
NE2 C:GLN422 4.1 29.5 1.0
CA C:SER424 4.1 19.5 1.0
CB C:LEU423 4.1 17.3 1.0
CG2 C:ILE460 4.2 17.6 1.0
CG1 C:ILE460 4.2 16.2 1.0
CA C:LEU423 4.2 18.0 1.0
C C:LEU423 4.2 17.9 1.0
CG C:GLN422 4.3 23.8 1.0
C C:GLN422 4.4 20.7 1.0
CD C:GLN422 4.5 27.0 1.0
OD1 C:ASN464 4.6 32.1 1.0
CB C:ILE460 4.6 18.2 1.0
CG2 C:VAL324 4.6 14.9 1.0
CA C:GLN422 4.7 21.4 1.0
CA C:ILE460 4.9 18.6 1.0
ND2 C:ASN464 5.0 28.2 1.0
CD1 C:ILE460 5.0 16.3 1.0

Chlorine binding site 4 out of 6 in 4acf

Go back to Chlorine Binding Sites List in 4acf
Chlorine binding site 4 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) 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 Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1485

b:22.9
occ:1.00
 O D:HOH2312 3.1 24.4 1.0
O D:HOH2288 3.3 33.9 1.0
N D:SER424 3.4 17.0 1.0
O D:HOH2243 3.4 19.7 1.0
N D:LEU423 3.7 18.4 1.0
CB D:SER424 3.7 17.7 1.0
OG D:SER424 3.8 19.8 1.0
CB D:GLN422 3.9 21.5 1.0
CG2 D:ILE460 4.0 16.9 1.0
CB D:LEU423 4.1 16.7 1.0
CA D:SER424 4.1 17.6 1.0
CG1 D:ILE460 4.2 16.6 1.0
CG D:GLN422 4.2 22.6 1.0
NE2 D:GLN422 4.2 29.5 1.0
CA D:LEU423 4.2 17.5 1.0
C D:LEU423 4.2 17.3 1.0
C D:GLN422 4.4 19.9 1.0
CD D:GLN422 4.5 26.6 1.0
CG2 D:VAL324 4.5 13.1 1.0
CB D:ILE460 4.5 17.1 1.0
OD1 D:ASN464 4.6 32.1 1.0
CA D:GLN422 4.7 20.9 1.0
CA D:ILE460 4.9 17.6 1.0
CD1 D:ILE460 5.0 15.5 1.0
CG1 D:VAL324 5.0 13.2 1.0

Chlorine binding site 5 out of 6 in 4acf

Go back to Chlorine Binding Sites List in 4acf
Chlorine binding site 5 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) 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 Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1485

b:22.4
occ:1.00
 O E:HOH2314 3.2 24.4 1.0
O E:HOH2291 3.2 33.3 1.0
N E:SER424 3.3 16.6 1.0
O E:HOH2244 3.4 18.8 1.0
OG E:SER424 3.5 19.1 1.0
CB E:SER424 3.7 18.4 1.0
N E:LEU423 3.8 17.5 1.0
CB E:GLN422 3.9 20.5 1.0
CG2 E:ILE460 3.9 15.8 1.0
CA E:SER424 4.1 17.0 1.0
CB E:LEU423 4.2 16.4 1.0
CG1 E:ILE460 4.2 15.3 1.0
C E:LEU423 4.2 16.8 1.0
CA E:LEU423 4.2 17.1 1.0
CG E:GLN422 4.3 22.9 1.0
C E:GLN422 4.5 18.9 1.0
NE2 E:GLN422 4.5 28.3 1.0
CB E:ILE460 4.5 16.1 1.0
CD E:GLN422 4.5 26.4 1.0
CG2 E:VAL324 4.6 13.5 1.0
OD1 E:ASN464 4.6 30.8 1.0
CA E:GLN422 4.7 19.9 1.0
CA E:ILE460 4.9 16.4 1.0
CD1 E:ILE460 5.0 15.3 1.0

Chlorine binding site 6 out of 6 in 4acf

Go back to Chlorine Binding Sites List in 4acf
Chlorine binding site 6 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) 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 Imidazopyridine Inhibitor ((4-(6-Bromo-3- (Butylamino)Imidazo(1,2-A)Pyridin-2-Yl)Phenoxy) Acetic Acid) and L- Methionine-S-Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1485

b:22.0
occ:1.00
 O F:HOH2289 3.1 24.2 1.0
O F:HOH2265 3.2 33.5 1.0
N F:SER424 3.3 16.5 1.0
O F:HOH2219 3.5 19.1 1.0
OG F:SER424 3.6 19.2 1.0
CB F:SER424 3.7 16.9 1.0
N F:LEU423 3.7 17.2 1.0
CB F:GLN422 3.8 20.3 1.0
CG F:GLN422 4.0 21.9 1.0
CG2 F:ILE460 4.0 15.7 1.0
NE2 F:GLN422 4.0 28.8 1.0
CA F:SER424 4.1 16.9 1.0
CB F:LEU423 4.1 15.8 1.0
CG1 F:ILE460 4.2 16.7 1.0
CA F:LEU423 4.2 16.7 1.0
C F:LEU423 4.2 16.5 1.0
CD F:GLN422 4.3 24.5 1.0
C F:GLN422 4.4 18.5 1.0
CB F:ILE460 4.6 16.3 1.0
CG2 F:VAL324 4.6 15.2 1.0
CA F:GLN422 4.6 19.5 1.0
OD1 F:ASN464 4.7 30.2 1.0
CA F:ILE460 4.9 17.0 1.0
CG1 F:VAL324 4.9 12.5 1.0

Reference:

A.Nordqvist, M.T.Nilsson, O.Lagerlund, D.Muthas, J.Gising, S.Yahiaoui, L.R.Odell, B.R.Srinivasa, M.Larhed, S.L.Mowbray, A.Karlen. Synthesis, Biological Evaluation and X-Ray Crystallographic Studies of Imidazo(1,2-A)Pyridine-Based Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors Medchemcomm V. 3 620 2012.
ISSN: ISSN 2040-2503
DOI: 10.1039/C2MD00310D
Page generated: Sun Jul 21 09:00:35 2024

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