Fluorine in PDB 7lgx: The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution

Enzymatic activity of The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution

All present enzymatic activity of The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution:
4.2.1.20;

Protein crystallography data

The structure of The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution, PDB code: 7lgx was solved by E.Hilario, M.F.Dunn, L.J.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.31 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.332, 60.08, 67.273, 90, 94.83, 90
R / Rfree (%) 20.1 / 23.7

Other elements in 7lgx:

The structure of The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution also contains other interesting chemical elements:

Caesium (Cs) 3 atoms
Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution (pdb code 7lgx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution, PDB code: 7lgx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7lgx

Go back to Fluorine Binding Sites List in 7lgx
Fluorine binding site 1 out of 3 in the The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:43.7
occ:0.79
 F9F A:F9F301 0.0 43.7 0.8
C8 A:F9F301 1.3 48.6 0.8
F11 A:F9F301 2.1 47.1 0.8
F10 A:F9F301 2.1 53.9 0.8
O7 A:F9F301 2.2 49.1 0.8
C2 A:F9F301 2.7 50.0 0.8
C1 A:F9F301 2.7 48.1 0.8
CD2 A:LEU127 3.2 32.5 1.0
CA A:ALA129 3.3 27.6 1.0
CB A:ALA129 3.4 35.1 1.0
CG1 A:ILE153 3.5 49.2 1.0
CD1 A:ILE153 3.5 42.5 1.0
O A:ALA129 3.7 33.3 1.0
O B:HOH573 3.7 39.4 1.0
C3 A:F9F301 4.0 49.6 0.8
C A:ALA129 4.0 30.0 1.0
C6 A:F9F301 4.0 52.4 0.8
N A:ALA129 4.4 29.3 1.0
CG A:LEU127 4.5 31.0 1.0
CD1 A:LEU127 4.6 35.2 1.0
O A:HOH505 4.7 48.5 1.0
O B:HOH671 4.7 35.6 1.0
CD2 A:LEU100 4.8 39.9 1.0
CB A:ILE153 4.9 45.6 1.0
O A:VAL128 4.9 26.3 1.0
C4 A:F9F301 4.9 51.4 0.8
C5 A:F9F301 5.0 54.2 0.8
C A:VAL128 5.0 29.3 1.0

Fluorine binding site 2 out of 3 in 7lgx

Go back to Fluorine Binding Sites List in 7lgx
Fluorine binding site 2 out of 3 in the The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:53.9
occ:0.79
 F10 A:F9F301 0.0 53.9 0.8
C8 A:F9F301 1.3 48.6 0.8
F11 A:F9F301 2.1 47.1 0.8
F9F A:F9F301 2.1 43.7 0.8
O7 A:F9F301 2.2 49.1 0.8
C2 A:F9F301 2.7 50.0 0.8
C1 A:F9F301 2.8 48.1 0.8
O A:HOH505 3.0 48.5 1.0
CD1 A:ILE153 3.3 42.5 1.0
CG1 A:ILE153 3.6 49.2 1.0
O B:HOH671 3.7 35.6 1.0
CE1 A:PHE212 3.8 86.5 1.0
C3 A:F9F301 4.0 49.6 0.8
C6 A:F9F301 4.1 52.4 0.8
O B:HOH573 4.2 39.4 1.0
CD1 A:PHE212 4.3 87.0 1.0
CG2 A:ILE153 4.3 45.1 1.0
CZ A:PHE212 4.5 88.0 1.0
CB A:ILE153 4.5 45.6 1.0
CD1 A:LEU177 4.6 64.7 1.0
CD2 A:LEU177 4.7 47.2 1.0
O A:HOH461 4.9 54.8 1.0

Fluorine binding site 3 out of 3 in 7lgx

Go back to Fluorine Binding Sites List in 7lgx
Fluorine binding site 3 out of 3 in the The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:47.1
occ:0.79
 F11 A:F9F301 0.0 47.1 0.8
C8 A:F9F301 1.3 48.6 0.8
F10 A:F9F301 2.1 53.9 0.8
F9F A:F9F301 2.1 43.7 0.8
O7 A:F9F301 2.2 49.1 0.8
O A:HOH505 3.1 48.5 1.0
O A:ALA129 3.1 33.3 1.0
O B:HOH573 3.2 39.4 1.0
O B:HOH671 3.3 35.6 1.0
CB B:PRO18 3.4 38.1 1.0
C1 A:F9F301 3.5 48.1 0.8
C A:ALA129 3.9 30.0 1.0
CB A:ALA129 4.0 35.1 1.0
CA A:ALA129 4.0 27.6 1.0
CB A:ALA59 4.0 52.8 1.0
CG B:PRO18 4.0 39.3 1.0
C2 A:F9F301 4.0 50.0 0.8
CA B:PRO18 4.1 34.4 1.0
O A:HOH461 4.2 54.8 1.0
CG1 A:ILE153 4.4 49.2 1.0
C6 A:F9F301 4.6 52.4 0.8
CD1 A:ILE153 4.7 42.5 1.0
N B:GLN19 4.9 36.2 1.0
C B:PRO18 5.0 33.9 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Aminoacrylate Form of Mutant Beta-K167T Salmonella Typhimurium Tryptophan Synthase in Complex with with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Benzimidazole (Bzi) at the Enzyme Beta Site and Cesium Ion at the Metal Coordination Site at 1.80 Angstrom Resolution. To Be Published.
Page generated: Fri Aug 2 08:52:59 2024

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