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Fluorine in PDB 6d0v: Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site

Enzymatic activity of Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site

All present enzymatic activity of Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site:
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site, PDB code: 6d0v was solved by E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.32 / 1.64
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.730, 60.880, 67.320, 90.00, 94.87, 90.00
R / Rfree (%) 13 / 17.5

Other elements in 6d0v:

The structure of Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Chlorine (Cl) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site (pdb code 6d0v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site, PDB code: 6d0v:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6d0v

Go back to Fluorine Binding Sites List in 6d0v
Fluorine binding site 1 out of 3 in the Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:17.7
occ:1.00
 F9F A:F9F308 0.0 17.7 1.0
C8 A:F9F308 1.3 17.0 1.0
F11 A:F9F308 2.2 17.4 1.0
F10 A:F9F308 2.2 18.0 1.0
O7 A:F9F308 2.2 18.1 1.0
O A:HOH511 3.1 14.3 1.0
O A:HOH633 3.2 18.2 1.0
O A:ALA129 3.2 15.3 1.0
O B:HOH735 3.3 15.7 1.0
CB B:PRO18 3.5 16.9 1.0
C1 A:F9F308 3.5 16.5 1.0
CB A:ALA59 3.7 14.3 1.0
C A:ALA129 4.1 14.0 1.0
CB A:ALA129 4.1 14.1 1.0
CG B:PRO18 4.1 16.8 1.0
CA B:PRO18 4.1 15.8 1.0
CA A:ALA129 4.2 13.9 1.0
O A:HOH504 4.2 20.2 1.0
C2 A:F9F308 4.2 17.0 1.0
C6 A:F9F308 4.6 16.2 1.0
CZ A:PHE212 4.7 20.8 1.0
CG1 A:ILE153 4.8 23.1 1.0
N B:GLN19 4.9 14.1 1.0
C B:PRO18 5.0 15.5 1.0
CD1 A:ILE153 5.0 24.6 1.0

Fluorine binding site 2 out of 3 in 6d0v

Go back to Fluorine Binding Sites List in 6d0v
Fluorine binding site 2 out of 3 in the Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:18.0
occ:1.00
 F10 A:F9F308 0.0 18.0 1.0
C8 A:F9F308 1.3 17.0 1.0
F9F A:F9F308 2.2 17.7 1.0
F11 A:F9F308 2.2 17.4 1.0
O7 A:F9F308 2.2 18.1 1.0
C1 A:F9F308 2.9 16.5 1.0
C2 A:F9F308 3.0 17.0 1.0
O A:HOH511 3.2 14.3 1.0
CA A:ALA129 3.4 13.9 1.0
CD1 A:ILE153 3.5 24.6 1.0
CD2 A:LEU127 3.5 17.3 1.0
O A:ALA129 3.6 15.3 1.0
CB A:ALA129 3.6 14.1 1.0
CG1 A:ILE153 3.6 23.1 1.0
C A:ALA129 4.0 14.0 1.0
C6 A:F9F308 4.2 16.2 1.0
C3 A:F9F308 4.3 17.1 1.0
O A:HOH468 4.4 22.1 1.0
O B:HOH735 4.5 15.7 1.0
N A:ALA129 4.5 13.7 1.0
CG A:LEU127 4.7 15.3 1.0
CD1 A:LEU127 4.8 16.9 1.0
O A:HOH633 4.9 18.2 1.0
CB A:ILE153 4.9 19.7 1.0
O A:VAL128 5.0 15.1 1.0

Fluorine binding site 3 out of 3 in 6d0v

Go back to Fluorine Binding Sites List in 6d0v
Fluorine binding site 3 out of 3 in the Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:17.4
occ:1.00
 F11 A:F9F308 0.0 17.4 1.0
C8 A:F9F308 1.3 17.0 1.0
F9F A:F9F308 2.2 17.7 1.0
F10 A:F9F308 2.2 18.0 1.0
O7 A:F9F308 2.3 18.1 1.0
C1 A:F9F308 2.9 16.5 1.0
C2 A:F9F308 3.0 17.0 1.0
O A:HOH633 3.2 18.2 1.0
O B:HOH735 3.6 15.7 1.0
CD1 A:ILE153 3.6 24.6 1.0
CZ A:PHE212 3.7 20.8 1.0
CG1 A:ILE153 4.0 23.1 1.0
CD2 A:LEU177 4.0 21.7 1.0
CE1 A:PHE212 4.0 21.2 1.0
O A:HOH511 4.0 14.3 1.0
C6 A:F9F308 4.2 16.2 1.0
C3 A:F9F308 4.3 17.1 1.0
CG2 A:ILE153 4.3 19.8 1.0
CG A:LEU177 4.4 20.6 1.0
CD1 A:LEU177 4.4 18.9 1.0
CE2 A:PHE212 4.6 21.6 1.0
CB A:ILE153 4.8 19.7 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan. Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site. To Be Published.
Page generated: Thu Aug 1 18:48:44 2024

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