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Caesium in PDB 6duc: Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site

Enzymatic activity of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site

All present enzymatic activity of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site, PDB code: 6duc 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) 19.70 / 1.79
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.261, 60.044, 67.298, 90.00, 94.65, 90.00
R / Rfree (%) 18.5 / 23.2

Other elements in 6duc:

The structure of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Chlorine (Cl) 11 atoms

Caesium Binding Sites:

The binding sites of Caesium atom in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site (pdb code 6duc). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 4 binding sites of Caesium where determined in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site, PDB code: 6duc:
Jump to Caesium binding site number: 1; 2; 3; 4;

Caesium binding site 1 out of 4 in 6duc

Go back to Caesium Binding Sites List in 6duc
Caesium binding site 1 out of 4 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs410

b:21.2
occ:0.86
 CS B:CS410 0.0 21.2 0.9
CS B:CS410 1.8 24.9 0.1
O B:GLY232 2.8 17.9 1.0
O B:GLY268 2.9 15.3 1.0
O B:PHE306 3.0 16.8 1.0
O B:SER308 3.4 15.5 1.0
O B:LEU304 3.4 16.7 1.0
O B:VAL231 3.6 19.4 1.0
C B:GLY232 3.8 23.3 1.0
C B:GLY268 4.0 18.7 1.0
CA B:GLY232 4.0 12.5 1.0
C B:PHE306 4.0 19.1 1.0
CD B:PRO270 4.2 13.4 1.0
CD B:PRO257 4.2 14.7 1.0
CB B:PHE306 4.2 22.1 1.0
N B:PHE306 4.3 16.2 1.0
CG B:PRO257 4.4 14.2 1.0
CA B:PHE306 4.4 18.4 1.0
C B:LEU304 4.5 13.5 1.0
C B:VAL231 4.5 18.2 1.0
CA B:GLY268 4.6 13.1 1.0
C B:SER308 4.6 17.2 1.0
CG B:PRO270 4.7 11.3 1.0
N B:GLY232 4.8 10.7 1.0
CD2 B:PHE306 4.8 21.6 1.0
N B:SER308 4.9 18.6 1.0
OE2 B:GLU256 5.0 17.0 1.0

Caesium binding site 2 out of 4 in 6duc

Go back to Caesium Binding Sites List in 6duc
Caesium binding site 2 out of 4 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs410

b:24.9
occ:0.14
 CS B:CS410 0.0 24.9 0.1
CS B:CS410 1.8 21.2 0.9
O B:SER308 3.1 15.5 1.0
O B:GLY232 3.2 17.9 1.0
O B:VAL231 3.2 19.4 1.0
O B:GLY268 3.4 15.3 1.0
OE2 B:GLU256 3.6 17.0 1.0
CD B:PRO270 3.8 13.4 1.0
C B:GLY232 4.0 23.3 1.0
CB B:VAL309 4.1 15.8 1.0
C B:VAL231 4.1 18.2 1.0
CG1 B:VAL231 4.1 17.2 1.0
CG B:PRO270 4.2 11.3 1.0
CG B:GLU256 4.2 15.2 1.0
C B:SER308 4.2 17.2 1.0
CG2 B:VAL309 4.3 15.8 1.0
O B:PHE306 4.3 16.8 1.0
CA B:GLY232 4.3 12.5 1.0
CD B:GLU256 4.4 24.1 1.0
C B:GLY268 4.5 18.7 1.0
CA B:VAL309 4.5 13.3 1.0
N B:GLY232 4.6 10.7 1.0
CD B:PRO257 4.6 14.7 1.0
CB B:VAL231 4.7 15.7 1.0
CB B:GLU256 4.8 11.9 1.0
N B:VAL309 4.8 14.0 1.0

Caesium binding site 3 out of 4 in 6duc

Go back to Caesium Binding Sites List in 6duc
Caesium binding site 3 out of 4 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 3 of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs411

b:19.3
occ:0.58
 O B:THR71 3.0 14.7 1.0
O B:HOH702 3.0 30.9 1.0
O B:THR66 3.2 21.9 1.0
O B:THR69 3.2 20.3 1.0
OG1 B:THR66 3.2 16.8 1.0
O B:HOH779 3.4 46.8 1.0
O B:HOH776 3.6 52.9 1.0
O B:HOH732 3.9 41.9 1.0
CB B:THR66 3.9 18.2 1.0
C B:THR66 4.0 20.8 1.0
C B:THR71 4.1 14.0 1.0
C B:THR69 4.2 15.7 1.0
OG1 B:THR69 4.2 17.1 1.0
N B:THR71 4.4 14.6 1.0
CA B:THR66 4.6 15.9 1.0
N B:THR69 4.7 17.4 1.0
N B:ALA67 4.7 19.3 1.0
O B:HOH608 4.7 16.9 1.0
CA B:ALA67 4.8 16.1 1.0
C B:ARG70 4.8 13.7 1.0
CA B:ARG70 4.9 12.8 1.0
CA B:THR71 4.9 12.5 1.0
N B:THR72 4.9 16.0 1.0
N B:ARG70 4.9 7.8 1.0
CA B:THR69 4.9 13.2 1.0

Caesium binding site 4 out of 4 in 6duc

Go back to Caesium Binding Sites List in 6duc
Caesium binding site 4 out of 4 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 4 of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs412

b:24.7
occ:0.45
 O B:PRO56 2.9 14.5 1.0
O B:GLY54 3.2 18.6 1.0
C2 B:DMS405 3.4 25.0 1.0
O B:HOH676 3.6 32.1 1.0
O B:HOH720 4.0 21.1 1.0
O B:DMS405 4.1 32.4 1.0
C B:PRO56 4.2 15.6 1.0
C B:GLY54 4.3 14.5 1.0
S B:DMS405 4.4 33.0 1.0
N B:PRO56 4.6 19.8 1.0
C B:ARG55 4.6 18.1 1.0
O B:ARG55 4.8 15.4 1.0
CD B:PRO56 4.9 19.3 1.0
C1 B:DMS405 4.9 22.0 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: Sun Dec 13 10:56:58 2020

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