Fluorine in PDB 7ltp: The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution

Enzymatic activity of The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution

All present enzymatic activity of The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution:
4.2.1.20;

Protein crystallography data

The structure of The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution, PDB code: 7ltp 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) 39.16 / 1.47
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 182.414, 59.223, 67.186, 90, 94.84, 90
R / Rfree (%) 13.3 / 16.7

Other elements in 7ltp:

The structure of The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution also contains other interesting chemical elements:

Caesium (Cs) 5 atoms
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution (pdb code 7ltp). 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 Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution, PDB code: 7ltp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7ltp

Go back to Fluorine Binding Sites List in 7ltp
Fluorine binding site 1 out of 3 in the The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 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 Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.2
occ:1.00
 F9F A:F9F301 0.0 19.2 1.0
C8 A:F9F301 1.3 16.9 1.0
O7 A:F9F301 2.1 18.6 1.0
F10 A:F9F301 2.1 17.7 1.0
F11 A:F9F301 2.2 19.5 1.0
O B:HOH724 3.1 13.2 1.0
O A:HOH615 3.2 18.8 1.0
O A:ALA129 3.3 13.2 1.0
O B:HOH743 3.3 14.1 1.0
CB B:PRO18 3.4 12.2 1.0
C1 A:F9F301 3.4 18.6 1.0
CB A:ALA59 3.7 18.6 1.0
CG B:PRO18 4.0 13.6 1.0
C A:ALA129 4.1 10.9 1.0
CB A:ALA129 4.1 12.9 1.0
O A:HOH521 4.1 25.6 1.0
C6 A:F9F301 4.1 19.9 1.0
CA B:PRO18 4.2 11.2 1.0
CA A:ALA129 4.2 10.7 1.0
C2 A:F9F301 4.5 18.9 1.0
CG1 A:ILE153 4.8 23.1 1.0
CZ A:PHE212 4.8 17.1 1.0
N B:GLN19 4.9 10.6 1.0
C B:PRO18 5.0 10.8 1.0
CD1 A:ILE153 5.0 24.2 1.0

Fluorine binding site 2 out of 3 in 7ltp

Go back to Fluorine Binding Sites List in 7ltp
Fluorine binding site 2 out of 3 in the The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 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 Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.7
occ:1.00
 F10 A:F9F301 0.0 17.7 1.0
C8 A:F9F301 1.3 16.9 1.0
F9F A:F9F301 2.1 19.2 1.0
F11 A:F9F301 2.1 19.5 1.0
O7 A:F9F301 2.2 18.6 1.0
C1 A:F9F301 2.8 18.6 1.0
C6 A:F9F301 2.9 19.9 1.0
O B:HOH724 3.2 13.2 1.0
CA A:ALA129 3.4 10.7 1.0
CD2 A:LEU127 3.4 15.8 1.0
CD1 A:ILE153 3.5 24.2 1.0
O A:ALA129 3.5 13.2 1.0
CG1 A:ILE153 3.6 23.1 1.0
CB A:ALA129 3.6 12.9 1.0
C A:ALA129 4.0 10.9 1.0
C2 A:F9F301 4.1 18.9 1.0
C5 A:F9F301 4.2 19.8 1.0
O B:HOH743 4.4 14.1 1.0
N A:ALA129 4.6 10.5 1.0
CG A:LEU127 4.6 12.7 1.0
O A:HOH517 4.7 27.3 1.0
O A:HOH543 4.7 32.0 1.0
CD1 A:LEU127 4.7 14.7 1.0
O A:HOH615 4.8 18.8 1.0
CB A:ILE153 4.8 22.0 1.0
O A:VAL128 4.9 11.1 1.0
CG2 A:ILE153 4.9 23.3 1.0

Fluorine binding site 3 out of 3 in 7ltp

Go back to Fluorine Binding Sites List in 7ltp
Fluorine binding site 3 out of 3 in the The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 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 Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.5
occ:1.00
 F11 A:F9F301 0.0 19.5 1.0
C8 A:F9F301 1.3 16.9 1.0
F10 A:F9F301 2.1 17.7 1.0
F9F A:F9F301 2.2 19.2 1.0
O7 A:F9F301 2.2 18.6 1.0
C1 A:F9F301 2.9 18.6 1.0
C6 A:F9F301 2.9 19.9 1.0
O A:HOH615 3.1 18.8 1.0
O B:HOH743 3.4 14.1 1.0
CD1 A:ILE153 3.5 24.2 1.0
CG1 A:ILE153 3.7 23.1 1.0
CZ A:PHE212 3.8 17.1 1.0
O B:HOH724 3.9 13.2 1.0
CG2 A:ILE153 3.9 23.3 1.0
CD2 A:LEU177 3.9 19.1 1.0
CE1 A:PHE212 4.1 17.4 1.0
C2 A:F9F301 4.2 18.9 1.0
C5 A:F9F301 4.2 19.8 1.0
CB A:ILE153 4.4 22.0 1.0
CG A:LEU177 4.5 18.5 1.0
CD1 A:LEU177 4.6 21.0 1.0
CE2 A:PHE212 4.7 17.6 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Internal Aldimine 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, Cesium Ion at the Metal Coordination Site and the Product L-Tryptophan at the Enzyme Beta-Site at 1.47 Angstrom Resolution. To Be Published.
Page generated: Fri Aug 2 09:01:54 2024

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