Fluorine in PDB 7kwv: The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution

Enzymatic activity of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution

All present enzymatic activity of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution:
4.2.1.20;

Protein crystallography data

The structure of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution, PDB code: 7kwv 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) 28.76 / 1.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.189, 59.73, 67.54, 90, 94.63, 90
R / Rfree (%) 15.8 / 19.9

Other elements in 7kwv:

The structure of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Caesium (Cs) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution (pdb code 7kwv). 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 the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution, PDB code: 7kwv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7kwv

Go back to Fluorine Binding Sites List in 7kwv
Fluorine binding site 1 out of 3 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 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 the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:21.6
occ:1.00
 F9F A:F9F301 0.0 21.6 1.0
C8 A:F9F301 1.3 19.7 1.0
F10 A:F9F301 2.1 21.0 1.0
F11 A:F9F301 2.1 20.4 1.0
O7 A:F9F301 2.2 20.9 1.0
C1 A:F9F301 2.9 16.9 1.0
C2 A:F9F301 2.9 20.7 1.0
O A:HOH530 3.3 17.9 1.0
CA A:ALA129 3.4 14.9 1.0
CD1 A:ILE153 3.5 24.6 1.0
CD2 A:LEU127 3.5 18.1 1.0
CB A:ALA129 3.5 18.0 1.0
O A:ALA129 3.6 17.1 1.0
CG1 A:ILE153 3.7 21.4 1.0
C A:ALA129 4.0 15.5 1.0
C6 A:F9F301 4.2 18.6 1.0
C3 A:F9F301 4.2 19.3 1.0
O B:HOH887 4.5 15.8 1.0
N A:ALA129 4.6 14.0 1.0
O A:HOH516 4.6 30.6 1.0
CG A:LEU127 4.7 17.0 1.0
CD1 A:LEU127 4.7 18.1 1.0
O A:HOH662 4.9 20.3 1.0
O A:HOH476 4.9 27.0 1.0
CB A:ILE153 5.0 17.5 1.0

Fluorine binding site 2 out of 3 in 7kwv

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Fluorine binding site 2 out of 3 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 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 the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:21.0
occ:1.00
 F10 A:F9F301 0.0 21.0 1.0
C8 A:F9F301 1.3 19.7 1.0
F9F A:F9F301 2.1 21.6 1.0
F11 A:F9F301 2.1 20.4 1.0
O7 A:F9F301 2.2 20.9 1.0
C1 A:F9F301 2.9 16.9 1.0
C2 A:F9F301 2.9 20.7 1.0
O A:HOH662 3.2 20.3 1.0
O B:HOH887 3.6 15.8 1.0
CD1 A:ILE153 3.7 24.6 1.0
CZ A:PHE212 3.7 18.1 1.0
CG1 A:ILE153 4.0 21.4 1.0
CE1 A:PHE212 4.0 16.9 1.0
CD1 A:LEU177 4.1 23.7 1.0
O A:HOH530 4.1 17.9 1.0
C6 A:F9F301 4.1 18.6 1.0
C3 A:F9F301 4.2 19.3 1.0
CG2 A:ILE153 4.4 20.1 1.0
CE2 A:PHE212 4.6 16.1 1.0
CD2 A:LEU177 4.7 18.2 1.0
CB A:ILE153 4.8 17.5 1.0
O A:HOH550 5.0 20.9 1.0

Fluorine binding site 3 out of 3 in 7kwv

Go back to Fluorine Binding Sites List in 7kwv
Fluorine binding site 3 out of 3 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 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 the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:20.4
occ:1.00
 F11 A:F9F301 0.0 20.4 1.0
C8 A:F9F301 1.3 19.7 1.0
O7 A:F9F301 2.1 20.9 1.0
F10 A:F9F301 2.1 21.0 1.0
F9F A:F9F301 2.1 21.6 1.0
O A:HOH530 3.2 17.9 1.0
O A:HOH662 3.2 20.3 1.0
O A:ALA129 3.3 17.1 1.0
O B:HOH887 3.4 15.8 1.0
CB B:PRO18 3.5 16.9 1.0
C1 A:F9F301 3.5 16.9 1.0
CB A:ALA59 3.9 19.4 1.0
CG B:PRO18 4.0 17.4 1.0
CB A:ALA129 4.0 18.0 1.0
O A:HOH550 4.1 20.9 1.0
C A:ALA129 4.1 15.5 1.0
C2 A:F9F301 4.1 20.7 1.0
CA B:PRO18 4.2 15.7 1.0
CA A:ALA129 4.2 14.9 1.0
C6 A:F9F301 4.5 18.6 1.0
CZ A:PHE212 4.8 18.1 1.0
CG1 A:ILE153 4.8 21.4 1.0
N B:GLN19 4.9 13.9 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.30 Angstrom Resolution. To Be Published.
Page generated: Fri Dec 17 09:11:34 2021

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