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Caesium 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
Fluorine (F) 3 atoms

Caesium Binding Sites:

The binding sites of Caesium 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 Caesium atom.
In total 3 binding sites of Caesium 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 Caesium binding site number: 1; 2; 3;

Caesium binding site 1 out of 3 in 7ka1

Go back to Caesium Binding Sites List in 7ka1
Caesium 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 Caesium with other atoms in the Cs 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
B:Cs402

b:17.2
occ:0.67
 CS B:CS402 0.0 17.2 0.7
CS B:CS402 1.9 15.0 0.3
O B:PHE306 3.0 16.1 1.0
O B:GLY268 3.1 15.0 1.0
O B:SER308 3.2 16.8 1.0
O B:GLY232 3.3 19.0 1.0
O B:LEU304 3.5 14.4 1.0
C B:GLY232 3.7 14.9 1.0
O B:VAL231 3.8 13.1 1.0
CA B:GLY232 3.8 13.8 1.0
C B:PHE306 4.0 15.0 1.0
C B:GLY268 4.1 13.8 1.0
CD B:PRO270 4.2 14.6 1.0
CB B:PHE306 4.3 17.0 1.0
C B:SER308 4.4 15.1 1.0
CD B:PRO257 4.4 13.0 1.0
N B:PHE306 4.4 15.6 1.0
CA B:PHE306 4.5 16.5 1.0
C B:LEU304 4.5 13.5 1.0
C B:VAL231 4.6 13.8 1.0
CG B:PRO270 4.6 16.5 1.0
CA B:GLY268 4.6 11.8 1.0
CG B:PRO257 4.7 12.1 1.0
N B:GLY232 4.7 13.6 1.0
CD2 B:PHE306 4.7 22.5 1.0
N B:SER308 4.8 16.1 1.0
N B:GLY233 4.8 12.1 1.0
OE2 B:GLU256 4.9 15.9 1.0

Caesium binding site 2 out of 3 in 7ka1

Go back to Caesium Binding Sites List in 7ka1
Caesium 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 Caesium with other atoms in the Cs 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
B:Cs402

b:15.0
occ:0.33
 CS B:CS402 0.0 15.0 0.3
CS B:CS402 1.9 17.2 0.7
O B:GLY232 3.1 19.0 1.0
O B:GLY268 3.3 15.0 1.0
O B:VAL231 3.3 13.1 1.0
OE2 B:GLU256 3.3 15.9 1.0
O B:SER308 3.4 16.8 1.0
CD B:PRO270 3.8 14.6 1.0
CB B:VAL309 3.9 14.9 1.0
C B:GLY232 4.0 14.9 1.0
CG B:PRO270 4.1 16.5 1.0
C B:VAL231 4.1 13.8 1.0
CG2 B:VAL309 4.1 16.2 1.0
CD B:GLU256 4.2 16.2 1.0
CG1 B:VAL231 4.2 13.8 1.0
CG B:GLU256 4.2 16.0 1.0
CA B:GLY232 4.3 13.8 1.0
C B:SER308 4.4 15.1 1.0
C B:GLY268 4.4 13.8 1.0
CD B:PRO257 4.5 13.0 1.0
CB B:GLU256 4.5 13.4 1.0
CA B:VAL309 4.6 13.2 1.0
O B:PHE306 4.6 16.1 1.0
N B:GLY232 4.6 13.6 1.0
CB B:VAL231 4.8 14.2 1.0
N B:PRO270 4.8 11.7 1.0
CA B:ALA269 4.9 13.2 1.0
N B:VAL309 4.9 15.3 1.0

Caesium binding site 3 out of 3 in 7ka1

Go back to Caesium Binding Sites List in 7ka1
Caesium 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 Caesium with other atoms in the Cs 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
B:Cs403

b:20.4
occ:0.59
 O B:HOH860 3.0 42.9 1.0
O B:THR71 3.0 16.4 1.0
O B:THR69 3.1 22.8 1.0
O B:HOH711 3.2 35.1 1.0
O B:THR66 3.3 18.4 1.0
OG1 B:THR66 3.4 19.5 1.0
O B:HOH520 3.6 31.4 1.0
O B:HOH575 3.9 46.1 1.0
CB B:THR66 3.9 17.8 1.0
C B:THR66 4.0 18.2 1.0
C B:THR71 4.1 15.7 1.0
C B:THR69 4.1 20.5 1.0
OG1 B:THR69 4.3 17.1 1.0
O B:HOH716 4.4 25.4 0.4
N B:THR71 4.4 16.2 1.0
O B:HOH716 4.6 35.2 0.6
CA B:THR66 4.6 17.7 1.0
O B:HOH554 4.7 16.7 1.0
N B:THR69 4.7 20.5 1.0
N B:ALA67 4.7 19.0 1.0
CA B:ALA67 4.8 22.7 1.0
C B:ARG70 4.8 19.3 1.0
CA B:ARG70 4.9 18.0 1.0
CA B:THR71 4.9 15.2 1.0
N B:ARG70 4.9 17.6 1.0
N B:THR72 4.9 14.5 1.0
CA B:THR69 4.9 20.5 1.0
OG1 B:THR72 5.0 17.8 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: Tue Jul 30 21:11:39 2024

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