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Fluorine in PDB 7l1h: 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 1.50 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 Cesium Ion at the Metal Coordination Site at 1.50 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 Cesium Ion at the Metal Coordination Site at 1.50 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 Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site, PDB code: 7l1h 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) 39.40 / 1.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.97, 59.73, 67.42, 90, 94.7, 90
R / Rfree (%) 13.8 / 18.5

Other elements in 7l1h:

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 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Chlorine (Cl) 7 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 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site (pdb code 7l1h). 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 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site, PDB code: 7l1h:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7l1h

Go back to Fluorine Binding Sites List in 7l1h
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 1.50 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 Cesium Ion at the Metal Coordination Site at 1.50 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:F303

b:20.2
occ:1.00
F9F A:F9F303 0.0 20.2 1.0
C8 A:F9F303 1.3 16.9 1.0
F10 A:F9F303 2.1 20.1 1.0
F11 A:F9F303 2.1 18.7 1.0
O7 A:F9F303 2.2 17.9 1.0
C1 A:F9F303 2.9 17.6 1.0
C2 A:F9F303 2.9 21.3 1.0
O A:HOH536 3.3 18.2 1.0
CA A:ALA129 3.4 14.6 1.0
CD2 A:LEU127 3.5 17.1 1.0
O A:ALA129 3.5 16.5 1.0
CB A:ALA129 3.6 17.2 1.0
CD1 A:ILE153 3.6 21.6 1.0
CG1 A:ILE153 3.7 20.8 1.0
C A:ALA129 3.9 14.5 1.0
C6 A:F9F303 4.1 17.7 1.0
C3 A:F9F303 4.2 18.7 1.0
O B:HOH797 4.5 15.1 0.9
N A:ALA129 4.5 15.1 1.0
O A:HOH520 4.6 15.4 0.6
CG A:LEU127 4.7 17.2 1.0
CD1 A:LEU127 4.8 17.7 1.0
O A:HOH545 4.9 20.0 0.9
O A:HOH680 4.9 19.3 1.0
O A:VAL128 4.9 15.1 1.0

Fluorine binding site 2 out of 3 in 7l1h

Go back to Fluorine Binding Sites List in 7l1h
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 1.50 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 Cesium Ion at the Metal Coordination Site at 1.50 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:F303

b:20.1
occ:1.00
F10 A:F9F303 0.0 20.1 1.0
C8 A:F9F303 1.3 16.9 1.0
F9F A:F9F303 2.1 20.2 1.0
F11 A:F9F303 2.1 18.7 1.0
O7 A:F9F303 2.2 17.9 1.0
C1 A:F9F303 2.8 17.6 1.0
C2 A:F9F303 2.9 21.3 1.0
O A:HOH680 3.3 19.3 1.0
O B:HOH797 3.6 15.1 0.9
CZ A:PHE212 3.7 17.0 1.0
CD1 A:ILE153 3.8 21.6 1.0
CE1 A:PHE212 4.0 17.3 1.0
CG1 A:ILE153 4.0 20.8 1.0
O A:HOH536 4.1 18.2 1.0
CD1 A:LEU177 4.1 21.8 1.0
C6 A:F9F303 4.1 17.7 1.0
C3 A:F9F303 4.2 18.7 1.0
CG2 A:ILE153 4.3 23.1 1.0
CD2 A:LEU177 4.6 18.2 1.0
CE2 A:PHE212 4.6 17.1 1.0
CB A:ILE153 4.8 17.9 1.0
CG A:LEU177 5.0 22.7 1.0
O A:HOH560 5.0 20.1 1.0

Fluorine binding site 3 out of 3 in 7l1h

Go back to Fluorine Binding Sites List in 7l1h
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 1.50 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 Cesium Ion at the Metal Coordination Site at 1.50 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:F303

b:18.7
occ:1.00
F11 A:F9F303 0.0 18.7 1.0
C8 A:F9F303 1.3 16.9 1.0
F10 A:F9F303 2.1 20.1 1.0
O7 A:F9F303 2.1 17.9 1.0
F9F A:F9F303 2.1 20.2 1.0
O A:HOH536 3.2 18.2 1.0
O A:HOH680 3.2 19.3 1.0
O A:ALA129 3.3 16.5 1.0
O B:HOH797 3.4 15.1 0.9
C1 A:F9F303 3.5 17.6 1.0
CB B:PRO18 3.5 19.2 1.0
CB A:ALA59 3.9 18.4 1.0
CG B:PRO18 4.0 19.3 1.0
O A:HOH560 4.1 20.1 1.0
CB A:ALA129 4.1 17.2 1.0
C A:ALA129 4.1 14.5 1.0
C2 A:F9F303 4.1 21.3 1.0
CA B:PRO18 4.1 18.5 1.0
CA A:ALA129 4.2 14.6 1.0
C6 A:F9F303 4.5 17.7 1.0
CZ A:PHE212 4.7 17.0 1.0
CG1 A:ILE153 4.9 20.8 1.0
N B:GLN19 4.9 16.0 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 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site To Be Published.
Page generated: Thu Mar 31 02:59:42 2022

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