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Caesium in PDB 7kh6: 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

Enzymatic activity of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

All present enzymatic activity of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site:
4.2.1.20;

Protein crystallography data

The structure of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site, PDB code: 7kh6 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) 36.81 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 182.516, 58.931, 67.555, 90, 94.88, 90
R / Rfree (%) 15.8 / 20.1

Other elements in 7kh6:

The structure of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
Fluorine (F) 3 atoms

Caesium Binding Sites:

The binding sites of Caesium atom in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site (pdb code 7kh6). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 4 binding sites of Caesium where determined in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site, PDB code: 7kh6:
Jump to Caesium binding site number: 1; 2; 3; 4;

Caesium binding site 1 out of 4 in 7kh6

Go back to Caesium Binding Sites List in 7kh6
Caesium binding site 1 out of 4 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-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 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs412

b:51.5
occ:0.67
 CS B:CS412 0.0 51.5 0.7
CS B:CS412 2.0 23.5 0.3
O B:PHE306 2.8 34.4 1.0
O B:GLY232 2.9 21.9 1.0
O B:GLY268 3.1 16.4 1.0
O B:SER308 3.5 14.9 1.0
O B:LEU304 3.7 23.3 1.0
C B:GLY232 3.8 14.7 1.0
O B:VAL231 3.9 13.4 1.0
C B:PHE306 3.9 32.3 1.0
CD B:PRO270 4.0 13.4 1.0
CA B:GLY232 4.0 13.9 1.0
OG B:SER297 4.0 35.7 1.0
C B:GLY268 4.1 13.9 1.0
N B:PHE306 4.3 35.2 1.0
CG B:PRO270 4.4 15.1 1.0
CA B:PHE306 4.5 29.9 1.0
CD B:PRO257 4.5 12.8 1.0
CA B:GLY268 4.6 16.3 1.0
CB B:PHE306 4.6 30.1 1.0
C B:LEU304 4.6 21.6 1.0
C B:SER308 4.7 13.7 1.0
CG B:PRO257 4.7 12.7 1.0
C B:VAL231 4.7 12.6 1.0
CB B:SER297 4.8 37.4 1.0
N B:GLY232 4.9 12.8 1.0
N B:SER308 4.9 17.9 1.0
OE1 B:GLU256 4.9 16.2 1.0

Caesium binding site 2 out of 4 in 7kh6

Go back to Caesium Binding Sites List in 7kh6
Caesium binding site 2 out of 4 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-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 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs412

b:23.5
occ:0.33
 CS B:CS412 0.0 23.5 0.3
CS B:CS412 2.0 51.5 0.7
O B:GLY232 3.0 21.9 1.0
OE1 B:GLU256 3.2 16.2 1.0
O B:VAL231 3.3 13.4 1.0
O B:GLY268 3.4 16.4 1.0
O B:SER308 3.5 14.9 1.0
CD B:PRO270 3.7 13.4 1.0
CG B:PRO270 3.9 15.1 1.0
C B:GLY232 4.0 14.7 1.0
C B:VAL231 4.1 12.6 1.0
CD B:GLU256 4.1 15.1 1.0
CG B:GLU256 4.1 13.1 1.0
CG1 B:VAL231 4.2 13.3 1.0
CB B:VAL309 4.3 12.2 1.0
CA B:GLY232 4.3 13.9 1.0
CG2 B:VAL309 4.4 14.2 1.0
O B:PHE306 4.4 34.4 1.0
C B:GLY268 4.5 13.9 1.0
C B:SER308 4.5 13.7 1.0
CB B:GLU256 4.5 11.7 1.0
N B:GLY232 4.6 12.8 1.0
CD B:PRO257 4.7 12.8 1.0
N B:PRO270 4.7 14.6 1.0
CA B:VAL309 4.8 11.9 1.0
CB B:VAL231 4.9 12.2 1.0
CA B:ALA269 4.9 14.3 1.0

Caesium binding site 3 out of 4 in 7kh6

Go back to Caesium Binding Sites List in 7kh6
Caesium binding site 3 out of 4 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-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 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs413

b:17.8
occ:0.74
 O B:HOH561 2.6 69.0 1.0
O B:THR71 3.1 13.0 1.0
O B:THR69 3.1 15.0 1.0
O B:HOH662 3.2 30.9 1.0
O B:THR66 3.2 15.2 1.0
OG1 B:THR66 3.3 15.5 1.0
O B:HOH630 3.4 35.0 1.0
O B:HOH585 3.6 51.1 1.0
O B:HOH846 3.9 28.1 1.0
CB B:THR66 3.9 13.3 1.0
C B:THR66 3.9 14.5 1.0
C B:THR71 4.1 11.8 1.0
C B:THR69 4.1 14.7 1.0
OG1 B:THR69 4.3 13.2 1.0
CA B:THR66 4.6 13.6 1.0
N B:THR71 4.6 11.5 1.0
N B:THR69 4.6 15.0 1.0
N B:ALA67 4.6 16.8 1.0
CA B:ALA67 4.7 16.7 1.0
O B:HOH502 4.7 14.9 1.0
NH2 B:ARG70 4.7 32.3 0.4
O B:HOH783 4.7 59.6 1.0
N B:GLY68 4.8 18.4 1.0
CA B:THR69 4.9 14.0 1.0
CA B:ARG70 4.9 14.9 0.4
C B:ARG70 5.0 12.6 0.4
N B:THR72 5.0 10.9 1.0
N B:ARG70 5.0 14.2 0.4
C B:ARG70 5.0 11.5 0.6
N B:ARG70 5.0 13.2 0.6
CA B:THR71 5.0 11.3 1.0

Caesium binding site 4 out of 4 in 7kh6

Go back to Caesium Binding Sites List in 7kh6
Caesium binding site 4 out of 4 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-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 4 of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs414

b:99.8
occ:0.68
 O B:HOH958 3.7 40.1 0.7
O B:HOH621 4.0 25.4 1.0
CG B:TYR8 4.3 11.5 1.0
O B:GLY10 4.4 14.7 1.0
CD2 B:TYR8 4.4 12.5 1.0
CD1 B:TYR8 4.4 12.4 1.0
CE2 B:TYR8 4.5 13.1 1.0
CE1 B:TYR8 4.5 15.5 1.0
O B:HOH592 4.5 34.2 1.0
CZ B:TYR8 4.6 16.0 1.0
O B:HOH674 4.6 34.4 1.0
CB B:TYR8 4.9 11.4 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. 1.45 Angstrom Resolution Internal Aldimine 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 and Cesium Ion at the Metal Coordination Site. To Be Published.
Page generated: Tue Jul 30 21:11:39 2024

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