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Caesium in PDB 6o1h: Tryptophan Synthase Q114A Mutant 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 Tryptophan Synthase Q114A Mutant 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 Tryptophan Synthase Q114A Mutant 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 Tryptophan Synthase Q114A Mutant 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: 6o1h 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) 39.31 / 1.64
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.749, 60.720, 67.210, 90.00, 94.63, 90.00
R / Rfree (%) 15.4 / 19.9

Other elements in 6o1h:

The structure of Tryptophan Synthase Q114A Mutant 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:

Fluorine (F) 3 atoms
Chlorine (Cl) 24 atoms

Caesium Binding Sites:

The binding sites of Caesium atom in the Tryptophan Synthase Q114A Mutant 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 6o1h). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 5 binding sites of Caesium where determined in the Tryptophan Synthase Q114A Mutant 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: 6o1h:
Jump to Caesium binding site number: 1; 2; 3; 4; 5;

Caesium binding site 1 out of 5 in 6o1h

Go back to Caesium Binding Sites List in 6o1h
Caesium binding site 1 out of 5 in the Tryptophan Synthase Q114A Mutant 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 Caesium with other atoms in the Cs binding site number 1 of Tryptophan Synthase Q114A Mutant 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:Cs405

b:61.3
occ:0.50
O A:HOH647 3.1 47.9 1.0
O A:ALA167 3.1 39.1 1.0
O A:GLY170 3.2 35.0 1.0
O A:HOH633 3.3 35.0 0.5
O A:HIS204 3.6 40.5 1.0
N A:ALA206 4.0 34.1 1.0
C A:GLY170 4.3 33.1 1.0
C A:ALA167 4.4 36.8 1.0
O A:SER168 4.4 39.6 1.0
C A:ALA205 4.4 34.2 1.0
CD A:ARG171 4.5 36.7 1.0
CA A:ALA205 4.5 33.8 1.0
NH1 A:ARG171 4.6 40.7 1.0
C A:HIS204 4.7 37.7 1.0
CA A:ALA206 4.8 32.0 1.0
CB A:ALA206 4.9 32.4 1.0
C A:SER168 4.9 38.5 1.0
O A:HOH602 5.0 45.5 1.0

Caesium binding site 2 out of 5 in 6o1h

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Caesium binding site 2 out of 5 in the Tryptophan Synthase Q114A Mutant 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 Caesium with other atoms in the Cs binding site number 2 of Tryptophan Synthase Q114A Mutant 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
B:Cs408

b:23.5
occ:0.62
CS B:CS408 0.0 23.5 0.6
CS B:CS408 1.5 55.1 0.4
O B:THR71 3.0 21.1 1.0
O B:THR69 3.1 22.1 1.0
O B:THR66 3.2 23.9 1.0
OG1 B:THR66 3.2 23.5 1.0
O B:HOH593 3.3 39.3 1.0
O B:HOH845 3.7 43.7 1.0
O B:HOH607 3.9 55.1 1.0
CB B:THR66 3.9 21.7 1.0
C B:THR66 3.9 22.6 1.0
C B:THR71 4.1 20.4 1.0
C B:THR69 4.1 22.2 1.0
OG1 B:THR69 4.2 21.6 1.0
N B:THR71 4.4 20.5 1.0
N B:THR69 4.6 23.6 1.0
CA B:THR66 4.6 21.9 1.0
N B:ALA67 4.6 23.4 1.0
O B:HOH547 4.7 21.0 1.0
CA B:ALA67 4.7 24.5 1.0
O B:HOH803 4.8 44.2 0.5
C B:ARG70 4.9 21.5 1.0
CA B:THR69 4.9 22.0 1.0
CA B:ARG70 4.9 22.4 1.0
N B:ARG70 4.9 22.7 1.0
CA B:THR71 4.9 19.8 1.0
N B:THR72 4.9 19.6 1.0
N B:GLY68 5.0 27.3 1.0

Caesium binding site 3 out of 5 in 6o1h

Go back to Caesium Binding Sites List in 6o1h
Caesium binding site 3 out of 5 in the Tryptophan Synthase Q114A Mutant 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 Caesium with other atoms in the Cs binding site number 3 of Tryptophan Synthase Q114A Mutant 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
B:Cs408

b:55.1
occ:0.38
CS B:CS408 0.0 55.1 0.4
CS B:CS408 1.5 23.5 0.6
O B:HOH845 3.4 43.7 1.0
O B:THR71 3.4 21.1 1.0
O B:THR69 3.5 22.1 1.0
OG1 B:THR72 4.1 22.2 1.0
O B:HOH593 4.1 39.3 1.0
O B:HOH803 4.2 44.2 0.5
C B:THR71 4.2 20.4 1.0
O B:HOH864 4.3 54.1 1.0
OG1 B:THR66 4.4 23.5 1.0
O B:HOH607 4.5 55.1 1.0
C B:THR69 4.6 22.2 1.0
N B:THR71 4.7 20.5 1.0
C B:ARG70 4.7 21.5 1.0
O B:THR66 4.7 23.9 1.0
CA B:ARG70 4.7 22.4 1.0
N B:THR72 4.7 19.6 1.0
CA B:THR72 4.8 20.1 1.0
O B:HOH656 5.0 29.1 1.0

Caesium binding site 4 out of 5 in 6o1h

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Caesium binding site 4 out of 5 in the Tryptophan Synthase Q114A Mutant 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 Caesium with other atoms in the Cs binding site number 4 of Tryptophan Synthase Q114A Mutant 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
B:Cs409

b:28.9
occ:0.71
CS B:CS409 0.0 28.9 0.7
CS B:CS409 2.2 27.8 0.3
O B:GLY232 2.8 23.9 1.0
O B:PHE306 2.9 21.3 1.0
O B:GLY268 3.0 20.9 1.0
O B:LEU304 3.4 21.0 1.0
O B:SER308 3.5 18.8 1.0
O B:VAL231 3.7 21.5 1.0
C B:GLY232 3.7 20.4 1.0
CA B:GLY232 3.9 19.7 1.0
C B:GLY268 4.0 19.1 1.0
C B:PHE306 4.0 19.2 1.0
CD B:PRO270 4.1 17.9 1.0
CD B:PRO257 4.2 17.4 1.0
CB B:PHE306 4.2 19.2 1.0
N B:PHE306 4.3 18.9 1.0
CA B:PHE306 4.4 18.9 1.0
CG B:PRO257 4.5 17.7 1.0
C B:LEU304 4.5 19.2 1.0
CA B:GLY268 4.5 18.3 1.0
C B:VAL231 4.5 19.2 1.0
CG B:PRO270 4.6 18.8 1.0
N B:GLY232 4.6 19.4 1.0
C B:SER308 4.7 17.4 1.0
OE2 B:GLU256 4.8 20.2 1.0
CD2 B:PHE306 4.9 18.8 1.0
N B:SER308 5.0 19.3 1.0

Caesium binding site 5 out of 5 in 6o1h

Go back to Caesium Binding Sites List in 6o1h
Caesium binding site 5 out of 5 in the Tryptophan Synthase Q114A Mutant 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 Caesium with other atoms in the Cs binding site number 5 of Tryptophan Synthase Q114A Mutant 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
B:Cs409

b:27.8
occ:0.29
CS B:CS409 0.0 27.8 0.3
CS B:CS409 2.2 28.9 0.7
OE2 B:GLU256 3.0 20.2 1.0
O B:VAL231 3.3 21.5 1.0
O B:GLY268 3.4 20.9 1.0
O B:GLY232 3.5 23.9 1.0
O B:SER308 3.5 18.8 1.0
CD B:PRO270 3.7 17.9 1.0
CD B:GLU256 3.9 19.4 1.0
CB B:VAL309 3.9 17.7 1.0
CG1 B:VAL231 3.9 19.8 1.0
CG B:GLU256 3.9 18.2 1.0
CG B:PRO270 4.0 18.8 1.0
C B:VAL231 4.0 19.2 1.0
CG2 B:VAL309 4.1 18.7 1.0
C B:GLY232 4.3 20.4 1.0
CB B:GLU256 4.4 17.0 1.0
CB B:VAL231 4.5 18.7 1.0
C B:GLY268 4.5 19.1 1.0
CA B:GLY232 4.5 19.7 1.0
C B:SER308 4.5 17.4 1.0
CA B:VAL309 4.6 17.7 1.0
N B:GLY232 4.6 19.4 1.0
CD B:PRO257 4.6 17.4 1.0
O B:PHE306 4.7 21.3 1.0
N B:PRO270 4.8 17.1 1.0
CA B:GLU256 4.9 16.6 1.0
CA B:ALA269 4.9 17.8 1.0
CA B:VAL231 4.9 18.7 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan. Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl] -Serine (Pls) at the Beta-Site. To Be Published.
Page generated: Sun Dec 13 10:57:14 2020

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