Atomistry » Bromine » PDB 3x41-4alu » 4acf
Atomistry »
  Bromine »
    PDB 3x41-4alu »
      4acf »

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: Sat Dec 12 02:18:04 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