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Fluorine in PDB 7l03: 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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site

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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site

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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site:
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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site, PDB code: 7l03 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) 39.24 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 182.49, 59.05, 67.245, 90, 95.02, 90
R / Rfree (%) 17.1 / 22.4

Other elements in 7l03:

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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site also contains other interesting chemical elements:

Sodium (Na) 1 atom

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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site (pdb code 7l03). 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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site, PDB code: 7l03:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7l03

Go back to Fluorine Binding Sites List in 7l03
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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site


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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:22.7
occ:1.00
F9F A:F9F301 0.0 22.7 1.0
C8 A:F9F301 1.3 22.0 1.0
F11 A:F9F301 2.1 24.2 1.0
F10 A:F9F301 2.1 23.4 1.0
O7 A:F9F301 2.2 24.5 1.0
C2 A:F9F301 2.7 26.6 1.0
C1 A:F9F301 2.8 23.1 1.0
CB A:ALA129 3.3 18.5 1.0
CA A:ALA129 3.3 15.6 1.0
CD2 A:LEU127 3.4 19.0 1.0
O A:HOH458 3.5 20.3 1.0
CD1 A:ILE153 3.6 26.6 1.0
O A:ALA129 3.6 19.4 1.0
CG1 A:ILE153 3.8 24.6 1.0
C A:ALA129 4.0 15.9 1.0
C3 A:F9F301 4.0 22.5 1.0
C6 A:F9F301 4.1 22.9 1.0
N A:ALA129 4.5 14.4 1.0
O B:HOH839 4.6 21.1 1.0
CG A:LEU127 4.6 18.3 1.0
CD1 A:LEU127 4.7 19.9 1.0
O A:HOH622 4.8 26.6 1.0
O A:HOH495 4.8 27.4 1.0
CD2 A:LEU100 5.0 21.0 1.0
C4 A:F9F301 5.0 22.9 1.0
CB A:ILE153 5.0 26.6 1.0

Fluorine binding site 2 out of 3 in 7l03

Go back to Fluorine Binding Sites List in 7l03
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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site


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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:23.4
occ:1.00
F10 A:F9F301 0.0 23.4 1.0
C8 A:F9F301 1.3 22.0 1.0
F11 A:F9F301 2.1 24.2 1.0
F9F A:F9F301 2.1 22.7 1.0
O7 A:F9F301 2.2 24.5 1.0
C2 A:F9F301 2.7 26.6 1.0
C1 A:F9F301 2.8 23.1 1.0
O A:HOH622 3.3 26.6 1.0
CZ A:PHE212 3.8 21.6 1.0
O B:HOH839 3.8 21.1 1.0
CD2 A:LEU177 3.9 26.4 1.0
CD1 A:ILE153 3.9 26.6 1.0
C3 A:F9F301 4.0 22.5 1.0
C6 A:F9F301 4.0 22.9 1.0
CE1 A:PHE212 4.1 23.3 1.0
CG1 A:ILE153 4.2 24.6 1.0
O A:HOH458 4.3 20.3 1.0
CG2 A:ILE153 4.3 27.9 1.0
CG A:LEU177 4.4 24.7 1.0
CD1 A:LEU177 4.4 23.9 1.0
CE2 A:PHE212 4.7 22.4 1.0
CB A:ILE153 4.9 26.6 1.0
C4 A:F9F301 5.0 22.9 1.0
C5 A:F9F301 5.0 20.7 1.0

Fluorine binding site 3 out of 3 in 7l03

Go back to Fluorine Binding Sites List in 7l03
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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site


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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:24.2
occ:1.00
F11 A:F9F301 0.0 24.2 1.0
C8 A:F9F301 1.3 22.0 1.0
F9F A:F9F301 2.1 22.7 1.0
F10 A:F9F301 2.1 23.4 1.0
O7 A:F9F301 2.2 24.5 1.0
O A:HOH622 3.0 26.6 1.0
O A:HOH458 3.2 20.3 1.0
O A:ALA129 3.3 19.4 1.0
O B:HOH839 3.3 21.1 1.0
CB B:PRO18 3.4 21.1 1.0
C1 A:F9F301 3.5 23.1 1.0
CG B:PRO18 3.9 20.1 1.0
CB A:ALA129 3.9 18.5 1.0
C2 A:F9F301 4.0 26.6 1.0
C A:ALA129 4.1 15.9 1.0
CA A:ALA129 4.1 15.6 1.0
CA B:PRO18 4.2 19.8 1.0
CB A:ALA59 4.2 23.4 1.0
O A:HOH549 4.2 24.8 1.0
C6 A:F9F301 4.6 22.9 1.0
CG1 A:ILE153 4.8 24.6 1.0
CZ A:PHE212 4.9 21.6 1.0
N B:GLN19 5.0 19.9 1.0
CD1 A:ILE153 5.0 26.6 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 Sodium Ion at the Metal Coordination Site at 1.60 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site. To Be Published.
Page generated: Fri Aug 2 08:39:13 2024

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