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Chlorine in PDB 6d0v: 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

Enzymatic activity of 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

All present enzymatic activity of 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:
4.2.1.20;

Protein crystallography data

The structure of 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, PDB code: 6d0v 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) 37.32 / 1.64
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.730, 60.880, 67.320, 90.00, 94.87, 90.00
R / Rfree (%) 13 / 17.5

Other elements in 6d0v:

The structure of 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 also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Caesium (Cs) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 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 (pdb code 6d0v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the 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, PDB code: 6d0v:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6d0v

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Chlorine binding site 1 out of 5 in the 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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:60.8
occ:1.00
 O A:HOH507 3.2 28.3 1.0
O A:HOH535 4.1 36.5 1.0
O A:ALA73 4.1 26.8 1.0
C A:ALA73 4.3 23.9 1.0
CB A:ALA73 4.3 24.1 1.0
N A:ALA74 4.5 21.9 1.0
O A:HOH673 4.5 34.8 1.0
O A:HOH646 4.6 29.8 1.0
O A:HOH634 4.6 45.9 1.0
O A:HOH680 4.6 39.3 1.0
CA A:ALA74 4.6 23.3 1.0
O A:HOH469 4.8 32.9 1.0
CB A:ALA74 4.8 24.5 1.0
CA A:ALA73 4.9 22.3 1.0
O A:PRO28 5.0 27.1 1.0

Chlorine binding site 2 out of 5 in 6d0v

Go back to Chlorine Binding Sites List in 6d0v
Chlorine binding site 2 out of 5 in the 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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:44.0
occ:1.00
 O A:ALA167 3.0 28.2 1.0
O A:HOH531 3.0 46.3 1.0
O A:GLY170 3.2 25.1 1.0
O A:HIS204 3.6 28.4 1.0
O A:HOH613 3.9 54.5 1.0
O A:HOH541 4.0 24.6 0.7
N A:ALA206 4.0 24.3 1.0
C A:ALA167 4.2 24.8 1.0
C A:GLY170 4.3 22.2 1.0
C A:ALA205 4.4 25.6 1.0
O A:SER168 4.4 29.6 1.0
CA A:ALA205 4.5 26.9 1.0
CD A:ARG171 4.5 24.7 1.0
NH1 A:ARG171 4.6 27.0 1.0
C A:HIS204 4.7 31.1 1.0
CA A:ALA206 4.8 23.0 1.0
C A:SER168 4.9 28.4 1.0
CB A:ALA206 4.9 23.8 1.0

Chlorine binding site 3 out of 5 in 6d0v

Go back to Chlorine Binding Sites List in 6d0v
Chlorine binding site 3 out of 5 in the 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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl416

b:57.5
occ:1.00
 O B:GLN36 3.4 24.4 1.0
NE2 B:GLN36 4.0 22.3 1.0
CD B:GLN36 4.1 19.7 1.0
OE1 B:GLN36 4.1 20.5 1.0
O B:HOH536 4.1 25.5 1.0
OE1 B:GLN42 4.1 21.5 1.0
CD B:GLN42 4.2 21.9 1.0
C B:GLN36 4.3 20.9 1.0
NE2 B:GLN42 4.4 19.6 1.0
O B:HOH838 4.4 49.9 1.0
CB B:GLN36 4.5 20.0 1.0
CA B:GLN36 4.5 19.5 1.0
C2 B:DMS415 4.5 78.5 1.0
O B:HOH663 4.6 18.7 1.0
CG B:GLN42 4.7 20.7 1.0
O B:HOH834 4.7 45.3 1.0
CG B:GLN36 4.9 19.7 1.0

Chlorine binding site 4 out of 5 in 6d0v

Go back to Chlorine Binding Sites List in 6d0v
Chlorine binding site 4 out of 5 in the 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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl417

b:52.1
occ:1.00
 O B:GLY153 3.3 16.7 1.0
O B:HOH795 3.5 20.5 1.0
O B:HOH617 3.9 13.9 0.5
N B:GLU155 4.0 14.1 1.0
O B:HOH702 4.0 24.1 1.0
CA B:GLU155 4.0 14.1 1.0
C B:ALA154 4.0 14.8 1.0
CB B:GLU155 4.1 15.3 1.0
O B:HOH902 4.1 33.0 1.0
O B:ALA154 4.1 17.3 1.0
C B:GLY153 4.3 14.8 1.0
CG B:GLU155 4.8 18.2 1.0
CA B:ALA154 4.8 14.6 1.0
O B:HOH878 4.8 33.8 1.0
N B:ALA154 5.0 14.5 1.0

Chlorine binding site 5 out of 5 in 6d0v

Go back to Chlorine Binding Sites List in 6d0v
Chlorine binding site 5 out of 5 in the 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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl418

b:52.7
occ:0.60
 O B:HOH848 4.1 47.8 1.0
O B:HOH946 4.7 36.5 1.0
O B:HOH961 4.8 37.0 1.0
O B:HOH960 4.8 43.7 1.0
O B:HOH849 4.9 25.3 1.0
O B:HOH874 4.9 19.9 0.3
O B:HOH518 4.9 23.0 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: Sat Jul 12 12:37:53 2025

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