Fluorine in PDB 7kbn: 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site

Enzymatic activity of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site

All present enzymatic activity of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site:
4.2.1.20;

Protein crystallography data

The structure of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site, PDB code: 7kbn 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) 29.31 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.09, 60.59, 67.33, 90, 94.63, 90
R / Rfree (%) 17.1 / 19.6

Other elements in 7kbn:

The structure of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Chlorine (Cl) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site (pdb code 7kbn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site, PDB code: 7kbn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7kbn

Go back to Fluorine Binding Sites List in 7kbn
Fluorine binding site 1 out of 3 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid 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 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:29.0
occ:1.00
 F9F A:F9F403 0.0 29.0 1.0
C8 A:F9F403 1.3 26.5 1.0
F10 A:F9F403 2.1 28.0 1.0
F11 A:F9F403 2.1 27.4 1.0
O7 A:F9F403 2.2 30.9 1.0
C1 A:F9F403 2.8 28.9 1.0
C6 A:F9F403 2.8 26.4 1.0
O A:HOH697 3.2 28.7 1.0
O B:HOH686 3.6 24.6 1.0
CZ A:PHE212 3.6 27.9 1.0
CD1 A:ILE153 3.7 37.4 1.0
CD1 A:LEU177 3.9 31.5 1.0
CG1 A:ILE153 4.0 31.0 1.0
CE1 A:PHE212 4.0 27.6 1.0
C2 A:F9F403 4.1 27.8 1.0
O A:HOH573 4.1 24.7 1.0
C5 A:F9F403 4.1 31.3 1.0
CE2 A:PHE212 4.5 36.0 1.0
CG2 A:ILE153 4.5 27.2 1.0
CD2 A:LEU177 4.5 29.9 1.0
CB A:ILE153 4.8 25.9 1.0
CG A:LEU177 4.9 42.5 1.0

Fluorine binding site 2 out of 3 in 7kbn

Go back to Fluorine Binding Sites List in 7kbn
Fluorine binding site 2 out of 3 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid 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 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:28.0
occ:1.00
 F10 A:F9F403 0.0 28.0 1.0
C8 A:F9F403 1.3 26.5 1.0
F9F A:F9F403 2.1 29.0 1.0
F11 A:F9F403 2.1 27.4 1.0
O7 A:F9F403 2.1 30.9 1.0
O A:HOH573 3.0 24.7 1.0
O A:ALA129 3.2 24.6 1.0
O A:HOH697 3.2 28.7 1.0
O B:HOH686 3.3 24.6 1.0
CB B:PRO18 3.4 25.5 1.0
C1 A:F9F403 3.5 28.9 1.0
CB A:ALA59 4.0 25.9 1.0
CB A:ALA129 4.0 26.4 1.0
C A:ALA129 4.1 21.8 1.0
CG B:PRO18 4.1 26.3 1.0
C6 A:F9F403 4.1 26.4 1.0
CA A:ALA129 4.1 21.0 1.0
CA B:PRO18 4.2 26.1 1.0
O A:HOH569 4.2 28.4 1.0
C2 A:F9F403 4.5 27.8 1.0
CG1 A:ILE153 4.7 31.0 1.0
CZ A:PHE212 4.8 27.9 1.0
N B:GLN19 4.8 25.0 1.0
C B:PRO18 5.0 24.1 1.0

Fluorine binding site 3 out of 3 in 7kbn

Go back to Fluorine Binding Sites List in 7kbn
Fluorine binding site 3 out of 3 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid 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 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:27.4
occ:1.00
 F11 A:F9F403 0.0 27.4 1.0
C8 A:F9F403 1.3 26.5 1.0
F10 A:F9F403 2.1 28.0 1.0
F9F A:F9F403 2.1 29.0 1.0
O7 A:F9F403 2.2 30.9 1.0
C1 A:F9F403 2.8 28.9 1.0
C6 A:F9F403 2.8 26.4 1.0
O A:HOH573 3.3 24.7 1.0
CD2 A:LEU127 3.4 23.6 1.0
CA A:ALA129 3.4 21.0 1.0
CD1 A:ILE153 3.5 37.4 1.0
CB A:ALA129 3.6 26.4 1.0
CG1 A:ILE153 3.6 31.0 1.0
O A:ALA129 3.7 24.6 1.0
C A:ALA129 4.0 21.8 1.0
C2 A:F9F403 4.1 27.8 1.0
C5 A:F9F403 4.1 31.3 1.0
O B:HOH686 4.5 24.6 1.0
O A:HOH548 4.5 31.4 1.0
N A:ALA129 4.6 23.0 1.0
CG A:LEU127 4.6 25.0 1.0
CD1 A:LEU127 4.8 28.8 1.0
O A:HOH697 4.9 28.7 1.0
CB A:ILE153 4.9 25.9 1.0
O A:VAL128 5.0 22.3 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid at the Enzyme Beta Site. To Be Published.
Page generated: Fri Nov 5 13:12:57 2021

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