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Bromine 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:

Magnesium (Mg) 24 atoms
Chlorine (Cl) 6 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 6 binding sites of Bromine 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 Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 4acf

Go back to Bromine Binding Sites List in 4acf
Bromine 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 Bromine with other atoms in the Br 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:Br1479

b:39.5
occ:1.00
 BR1 A:46B1479 0.0 39.5 1.0
C6 A:46B1479 1.9 40.5 1.0
C5 A:46B1479 2.9 39.6 1.0
C7 A:46B1479 2.9 39.5 1.0
O A:HIS278 3.3 20.6 1.0
C A:HIS278 3.6 21.2 1.0
O A:TYR129 3.7 20.0 1.0
N A:GLY131 3.7 20.9 1.0
CB A:TYR129 3.8 20.7 1.0
C A:TYR129 3.8 20.1 1.0
N A:GLN279 3.8 21.7 1.0
CA A:GLN279 3.9 22.0 1.0
OG A:SER280 4.0 28.3 1.0
N A:PHE130 4.1 20.1 1.0
CB A:HIS278 4.1 21.0 1.0
C A:GLN279 4.1 22.8 1.0
N4 A:46B1479 4.1 40.2 1.0
N A:SER280 4.2 23.7 1.0
C A:PHE130 4.2 20.0 1.0
C8 A:46B1479 4.2 39.9 1.0
CB A:PHE232 4.2 19.1 1.0
CA A:PHE130 4.3 19.8 1.0
CD A:ARG364 4.3 23.2 1.0
CA A:GLY131 4.5 21.0 1.0
CA A:TYR129 4.5 20.5 1.0
CA A:HIS278 4.5 20.3 1.0
CG A:PHE232 4.6 21.3 1.0
C9 A:46B1479 4.6 40.6 1.0
CB A:SER280 4.7 24.5 1.0
O A:GLN279 4.8 22.5 1.0
CD1 A:PHE232 4.9 23.6 1.0
O A:PHE130 4.9 19.2 1.0
CB A:ARG364 4.9 23.0 1.0

Bromine binding site 2 out of 6 in 4acf

Go back to Bromine Binding Sites List in 4acf
Bromine 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 Bromine with other atoms in the Br 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:Br1479

b:41.5
occ:1.00
 BR1 B:46B1479 0.0 41.5 1.0
C6 B:46B1479 1.9 40.8 1.0
C5 B:46B1479 2.9 39.6 1.0
C7 B:46B1479 2.9 39.6 1.0
O B:HIS278 3.3 20.6 1.0
O B:TYR129 3.4 21.4 1.0
C B:HIS278 3.6 21.3 1.0
N B:GLY131 3.7 20.8 1.0
C B:TYR129 3.7 21.4 1.0
N B:GLN279 3.8 21.4 1.0
CB B:TYR129 3.9 21.1 1.0
CA B:GLN279 3.9 22.4 1.0
OG B:SER280 3.9 29.2 1.0
N B:SER280 4.0 23.4 1.0
C B:GLN279 4.1 22.3 1.0
CB B:HIS278 4.1 20.6 1.0
C B:PHE130 4.1 20.9 1.0
N B:PHE130 4.1 21.2 1.0
N4 B:46B1479 4.1 40.4 1.0
C8 B:46B1479 4.2 39.9 1.0
CA B:PHE130 4.2 20.9 1.0
CD B:ARG364 4.3 23.5 1.0
CB B:PHE232 4.3 20.0 1.0
CA B:GLY131 4.5 21.4 1.0
CA B:HIS278 4.5 20.5 1.0
CA B:TYR129 4.5 21.4 1.0
CB B:SER280 4.5 24.1 1.0
C9 B:46B1479 4.7 40.6 1.0
O B:GLN279 4.7 23.0 1.0
CG B:PHE232 4.7 22.1 1.0
CB B:ARG364 4.8 21.8 1.0
CA B:SER280 4.9 23.7 1.0
O B:PHE130 4.9 19.8 1.0

Bromine binding site 3 out of 6 in 4acf

Go back to Bromine Binding Sites List in 4acf
Bromine 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 Bromine with other atoms in the Br 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:Br1479

b:40.8
occ:1.00
 BR1 C:46B1479 0.0 40.8 1.0
C6 C:46B1479 1.9 40.6 1.0
C5 C:46B1479 2.8 39.6 1.0
C7 C:46B1479 2.8 39.6 1.0
O C:HIS278 3.2 22.2 1.0
C C:HIS278 3.6 21.9 1.0
O C:TYR129 3.7 22.1 1.0
N C:GLY131 3.8 21.2 1.0
C C:TYR129 3.9 21.9 1.0
CB C:TYR129 3.9 21.9 1.0
N C:GLN279 3.9 22.7 1.0
OG C:SER280 4.0 29.1 1.0
CA C:GLN279 4.0 22.7 1.0
N4 C:46B1479 4.0 40.3 1.0
CB C:HIS278 4.1 21.4 1.0
C C:GLN279 4.1 23.6 1.0
C8 C:46B1479 4.1 39.9 1.0
N C:SER280 4.1 24.4 1.0
N C:PHE130 4.2 22.0 1.0
CB C:PHE232 4.2 20.9 1.0
C C:PHE130 4.3 21.1 1.0
CD C:ARG364 4.3 24.7 1.0
CA C:PHE130 4.3 21.3 1.0
CA C:GLY131 4.4 21.5 1.0
CG C:PHE232 4.5 22.1 1.0
CA C:HIS278 4.5 21.2 1.0
CA C:TYR129 4.5 22.0 1.0
C9 C:46B1479 4.6 40.6 1.0
CB C:SER280 4.6 25.6 1.0
O C:GLN279 4.6 23.9 1.0
CD2 C:PHE232 4.8 24.8 1.0
CB C:ARG364 4.9 22.8 1.0
CA C:SER280 5.0 25.1 1.0

Bromine binding site 4 out of 6 in 4acf

Go back to Bromine Binding Sites List in 4acf
Bromine 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 Bromine with other atoms in the Br 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:Br1479

b:39.2
occ:1.00
 BR1 D:46B1479 0.0 39.2 1.0
C6 D:46B1479 1.9 40.5 1.0
C7 D:46B1479 2.9 39.5 1.0
C5 D:46B1479 2.9 39.6 1.0
O D:HIS278 3.2 19.0 1.0
O D:TYR129 3.4 19.6 1.0
C D:HIS278 3.6 19.1 1.0
N D:GLY131 3.7 19.4 1.0
C D:TYR129 3.7 19.6 1.0
N D:GLN279 3.8 19.2 1.0
CB D:TYR129 3.8 19.9 1.0
CA D:GLN279 4.0 19.9 1.0
CB D:HIS278 4.0 19.1 1.0
N D:SER280 4.1 21.5 1.0
C D:GLN279 4.1 20.7 1.0
N4 D:46B1479 4.1 40.2 1.0
N D:PHE130 4.1 19.0 1.0
C8 D:46B1479 4.1 39.8 1.0
C D:PHE130 4.2 19.4 1.0
CB D:PHE232 4.2 19.1 1.0
CA D:PHE130 4.3 19.2 1.0
CD D:ARG364 4.4 22.9 1.0
OG D:SER280 4.4 26.6 1.0
CA D:GLY131 4.4 20.4 1.0
CA D:TYR129 4.5 19.6 1.0
CA D:HIS278 4.5 18.9 1.0
CG D:PHE232 4.6 20.3 1.0
CB D:SER280 4.6 22.8 1.0
C9 D:46B1479 4.6 40.5 1.0
O D:GLN279 4.8 20.0 1.0
CB D:ARG364 4.9 20.9 1.0
CD1 D:PHE232 4.9 21.9 1.0
CA D:SER280 5.0 22.6 1.0
O D:PHE130 5.0 18.0 1.0

Bromine binding site 5 out of 6 in 4acf

Go back to Bromine Binding Sites List in 4acf
Bromine 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 Bromine with other atoms in the Br 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:Br1479

b:39.0
occ:1.00
 BR1 E:46B1479 0.0 39.0 1.0
C6 E:46B1479 1.9 40.7 1.0
C5 E:46B1479 2.8 39.5 1.0
C7 E:46B1479 2.8 39.4 1.0
O E:HIS278 3.3 18.6 1.0
O E:TYR129 3.4 18.3 1.0
C E:HIS278 3.7 18.8 1.0
C E:TYR129 3.7 19.4 1.0
CB E:TYR129 3.8 19.9 1.0
N E:GLY131 3.8 17.8 1.0
N E:GLN279 3.9 19.0 1.0
CA E:GLN279 4.0 20.0 1.0
N E:SER280 4.0 20.8 1.0
N4 E:46B1479 4.0 40.5 1.0
C E:GLN279 4.1 20.2 1.0
OG E:SER280 4.1 23.3 1.0
N E:PHE130 4.1 18.3 1.0
C8 E:46B1479 4.1 39.8 1.0
CB E:HIS278 4.1 18.5 1.0
C E:PHE130 4.2 17.8 1.0
CB E:PHE232 4.3 19.6 1.0
CD E:ARG364 4.3 22.0 1.0
CA E:PHE130 4.3 18.6 1.0
CA E:TYR129 4.4 19.2 1.0
CA E:GLY131 4.5 19.2 1.0
C9 E:46B1479 4.6 40.5 1.0
CA E:HIS278 4.6 17.9 1.0
CG E:PHE232 4.6 21.4 1.0
CB E:SER280 4.6 21.5 1.0
O E:GLN279 4.8 19.5 1.0
CB E:ARG364 4.9 20.4 1.0
CA E:SER280 4.9 21.7 1.0
CD1 E:PHE232 4.9 22.9 1.0

Bromine binding site 6 out of 6 in 4acf

Go back to Bromine Binding Sites List in 4acf
Bromine 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 Bromine with other atoms in the Br 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:Br1479

b:37.4
occ:1.00
 BR1 F:46B1479 0.0 37.4 1.0
C6 F:46B1479 1.9 40.4 1.0
C7 F:46B1479 2.8 39.4 1.0
C5 F:46B1479 2.8 39.6 1.0
O F:HIS278 3.2 18.3 1.0
O F:TYR129 3.5 18.2 1.0
C F:HIS278 3.6 18.7 1.0
N F:GLY131 3.7 18.8 1.0
C F:TYR129 3.7 19.0 1.0
CB F:TYR129 3.9 19.3 1.0
N F:GLN279 3.9 19.0 1.0
CA F:GLN279 4.0 19.6 1.0
OG F:SER280 4.0 26.7 1.0
N4 F:46B1479 4.1 40.3 1.0
N F:SER280 4.1 20.4 1.0
N F:PHE130 4.1 18.6 1.0
CB F:HIS278 4.1 18.7 1.0
C8 F:46B1479 4.1 39.9 1.0
C F:GLN279 4.2 19.9 1.0
C F:PHE130 4.2 17.6 1.0
CB F:PHE232 4.2 18.5 1.0
CA F:PHE130 4.3 18.4 1.0
CD F:ARG364 4.3 21.8 1.0
CA F:TYR129 4.5 19.2 1.0
CA F:GLY131 4.5 19.3 1.0
CG F:PHE232 4.5 20.5 1.0
CA F:HIS278 4.5 18.2 1.0
C9 F:46B1479 4.6 40.5 1.0
CB F:SER280 4.7 21.9 1.0
O F:GLN279 4.9 18.8 1.0
CB F:ARG364 4.9 19.8 1.0
CD1 F:PHE232 4.9 22.4 1.0
CA F:SER280 5.0 22.0 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: Wed Jul 10 20:48:30 2024

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