Fluorine in PDB 7ka1: 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate at the Beta Site, and Cesium Ion at the Metal Coordination Site

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

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

Protein crystallography data

The structure of 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate at the Beta Site, and Cesium Ion at the Metal Coordination Site, PDB code: 7ka1 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) 29.35 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.73, 60.89, 67.31, 90, 94.85, 90
R / Rfree (%) 15.5 / 18.5

Other elements in 7ka1:

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

Chlorine (Cl) 5 atoms
Caesium (Cs) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate at the Beta Site, and Cesium Ion at the Metal Coordination Site (pdb code 7ka1). 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 Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate at the Beta Site, and Cesium Ion at the Metal Coordination Site, PDB code: 7ka1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7ka1

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Fluorine binding site 1 out of 3 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate 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 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate 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:19.1
occ:1.00
 F9F A:F9F308 0.0 19.1 1.0
C8 A:F9F308 1.3 18.8 1.0
F11 A:F9F308 2.1 19.0 1.0
F10 A:F9F308 2.1 19.7 1.0
O7 A:F9F308 2.2 23.2 1.0
O A:HOH493 3.0 15.6 1.0
O A:HOH625 3.2 21.3 1.0
O B:HOH724 3.3 17.8 1.0
O A:ALA129 3.3 17.1 1.0
C1 A:F9F308 3.5 19.6 1.0
CB B:PRO18 3.5 17.3 1.0
CB A:ALA59 3.9 15.1 1.0
C2 A:F9F308 4.0 19.5 1.0
CB A:ALA129 4.1 15.4 1.0
C A:ALA129 4.1 15.9 1.0
CA A:ALA129 4.2 16.4 1.0
CG B:PRO18 4.2 16.1 1.0
CA B:PRO18 4.2 16.6 1.0
O A:HOH468 4.3 20.3 1.0
CG1 A:ILE153 4.6 25.4 1.0
C6 A:F9F308 4.6 20.4 1.0
CZ A:PHE212 4.8 19.0 1.0
N B:GLN19 4.8 14.3 1.0
CD1 A:ILE153 4.9 25.1 1.0
C B:PRO18 5.0 15.3 1.0

Fluorine binding site 2 out of 3 in 7ka1

Go back to Fluorine Binding Sites List in 7ka1
Fluorine binding site 2 out of 3 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate 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 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate 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:19.7
occ:1.00
 F10 A:F9F308 0.0 19.7 1.0
C8 A:F9F308 1.3 18.8 1.0
F11 A:F9F308 2.1 19.0 1.0
F9F A:F9F308 2.1 19.1 1.0
O7 A:F9F308 2.2 23.2 1.0
C2 A:F9F308 2.7 19.5 1.0
C1 A:F9F308 2.8 19.6 1.0
O A:HOH493 3.3 15.6 1.0
CD2 A:LEU127 3.4 19.4 1.0
CA A:ALA129 3.4 16.4 1.0
CB A:ALA129 3.5 15.4 1.0
CD1 A:ILE153 3.6 25.1 1.0
CG1 A:ILE153 3.6 25.4 1.0
O A:ALA129 3.7 17.1 1.0
C3 A:F9F308 4.0 19.8 1.0
C A:ALA129 4.0 15.9 1.0
C6 A:F9F308 4.1 20.4 1.0
N A:ALA129 4.6 16.6 1.0
O A:HOH451 4.6 22.4 1.0
O B:HOH724 4.6 17.8 1.0
CG A:LEU127 4.6 16.5 1.0
CD1 A:LEU127 4.7 20.1 1.0
O A:HOH625 4.9 21.3 1.0
CB A:ILE153 5.0 20.2 1.0
C4 A:F9F308 5.0 17.6 1.0

Fluorine binding site 3 out of 3 in 7ka1

Go back to Fluorine Binding Sites List in 7ka1
Fluorine binding site 3 out of 3 in the 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate 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 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate 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:19.0
occ:1.00
 F11 A:F9F308 0.0 19.0 1.0
C8 A:F9F308 1.3 18.8 1.0
F9F A:F9F308 2.1 19.1 1.0
F10 A:F9F308 2.1 19.7 1.0
O7 A:F9F308 2.2 23.2 1.0
C2 A:F9F308 2.7 19.5 1.0
C1 A:F9F308 2.7 19.6 1.0
O A:HOH625 3.3 21.3 1.0
CZ A:PHE212 3.6 19.0 1.0
CD1 A:ILE153 3.7 25.1 1.0
O B:HOH724 3.8 17.8 1.0
CE1 A:PHE212 3.8 19.4 1.0
C3 A:F9F308 4.0 19.8 1.0
CG1 A:ILE153 4.0 25.4 1.0
C6 A:F9F308 4.0 20.4 1.0
CD2 A:LEU177 4.1 24.2 1.0
O A:HOH493 4.1 15.6 1.0
CG A:LEU177 4.4 27.0 1.0
CG2 A:ILE153 4.5 22.4 1.0
CE2 A:PHE212 4.5 19.1 1.0
CD1 A:LEU177 4.6 20.4 1.0
CB A:ILE153 4.9 20.2 1.0
CD1 A:PHE212 4.9 19.4 1.0
C4 A:F9F308 5.0 17.6 1.0
C5 A:F9F308 5.0 19.8 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. 1.60 Angstrom Resolution Crystal Structure of the Beta-Q114A Mutant Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate at the Beta Site, and Cesium Ion at the Metal Coordination Site. To Be Published.
Page generated: Fri Aug 2 08:16:38 2024

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