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Chlorine 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:

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

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 5 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7ka1

Go back to Chlorine Binding Sites List in 7ka1
Chlorine binding site 1 out of 5 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 Chlorine with other atoms in the Cl 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
A:Cl306

b:54.4
occ:1.00
 O A:HOH490 3.1 29.4 1.0
O A:HOH530 4.0 37.3 1.0
O A:ALA73 4.1 27.1 1.0
CB A:ALA73 4.2 26.3 1.0
C A:ALA73 4.2 25.3 1.0
N A:ALA74 4.3 24.5 1.0
O A:HOH656 4.4 33.9 1.0
CA A:ALA74 4.5 26.2 1.0
O A:HOH644 4.5 30.5 1.0
O A:HOH670 4.7 38.8 1.0
CB A:ALA74 4.7 29.0 1.0
O A:HOH633 4.8 42.4 1.0
O A:HOH458 4.8 32.1 1.0
CA A:ALA73 4.9 21.9 1.0
O A:PRO28 4.9 27.1 1.0

Chlorine binding site 2 out of 5 in 7ka1

Go back to Chlorine Binding Sites List in 7ka1
Chlorine binding site 2 out of 5 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 Chlorine with other atoms in the Cl 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
A:Cl307

b:39.9
occ:1.00
 O A:ALA167 3.1 31.3 1.0
O A:GLY170 3.2 28.1 1.0
O A:HOH563 3.4 43.6 1.0
O A:HIS204 3.6 29.7 1.0
O A:HOH510 3.9 24.4 0.6
N A:ALA206 4.0 22.8 1.0
O A:HOH606 4.0 45.7 1.0
C A:GLY170 4.3 26.1 1.0
C A:ALA167 4.4 26.6 1.0
C A:ALA205 4.4 23.1 1.0
CA A:ALA205 4.5 23.6 1.0
CD A:ARG171 4.5 27.4 1.0
O A:SER168 4.5 31.9 1.0
C A:HIS204 4.7 31.4 1.0
NH1 A:ARG171 4.7 30.8 1.0
CA A:ALA206 4.7 23.8 1.0
CB A:ALA206 4.8 21.6 1.0
C A:SER168 5.0 31.9 1.0
CA A:ARG171 5.0 20.5 1.0

Chlorine binding site 3 out of 5 in 7ka1

Go back to Chlorine Binding Sites List in 7ka1
Chlorine binding site 3 out of 5 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 Chlorine with other atoms in the Cl 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:Cl415

b:53.2
occ:1.00
 O B:GLN36 3.4 27.0 1.0
OE1 B:GLN42 3.9 22.5 1.0
CD B:GLN42 4.0 26.1 1.0
O B:HOH826 4.0 46.8 1.0
NE2 B:GLN36 4.1 24.8 1.0
OE1 B:GLN36 4.1 20.1 1.0
CD B:GLN36 4.2 23.6 1.0
NE2 B:GLN42 4.2 22.1 1.0
O B:HOH538 4.3 26.6 1.0
C B:GLN36 4.3 25.4 1.0
CA B:GLN36 4.5 20.9 1.0
CG B:GLN42 4.5 24.7 1.0
O B:HOH652 4.5 21.0 1.0
CB B:GLN36 4.6 20.2 1.0
O B:DMS414 4.7 40.0 1.0
C2 B:DMS414 4.7 60.7 1.0
O B:HOH664 4.9 30.5 1.0
O B:HOH843 4.9 38.4 1.0

Chlorine binding site 4 out of 5 in 7ka1

Go back to Chlorine Binding Sites List in 7ka1
Chlorine binding site 4 out of 5 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl416

b:47.1
occ:1.00
 O B:GLY153 3.3 19.3 1.0
O B:HOH753 3.5 22.8 1.0
O B:HOH582 3.8 20.3 0.7
O B:HOH900 3.9 37.2 1.0
N B:GLU155 4.0 15.5 1.0
O B:HOH677 4.1 26.4 1.0
C B:ALA154 4.1 18.0 1.0
CB B:GLU155 4.1 17.2 1.0
O B:ALA154 4.1 19.4 1.0
CA B:GLU155 4.1 15.9 1.0
C B:GLY153 4.3 17.0 1.0
CG B:GLU155 4.8 20.7 1.0
CA B:ALA154 4.8 17.1 1.0
O B:HOH877 4.9 34.1 1.0
N B:ALA154 5.0 15.4 1.0

Chlorine binding site 5 out of 5 in 7ka1

Go back to Chlorine Binding Sites List in 7ka1
Chlorine binding site 5 out of 5 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl417

b:66.3
occ:1.00
 O B:HOH876 3.5 43.3 1.0
O B:HOH946 4.3 36.1 1.0
O B:HOH844 4.5 23.3 1.0
O B:HOH956 4.5 37.6 1.0
O B:HOH957 4.7 34.9 1.0
O B:HOH529 4.7 25.8 1.0
O B:HOH867 4.9 27.9 0.4
O B:HOH927 4.9 23.6 1.0
O B:HOH934 5.0 35.0 1.0
O B:HOH721 5.0 28.0 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: Sun Jul 13 03:13:00 2025

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