Chlorine in PDB 7lt4: The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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: 7lt4 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) 29.71 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.419, 59.426, 67.332, 90, 94.76, 90
R / Rfree (%) 19.8 / 24.2

Other elements in 7lt4:

The structure of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 7lt4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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: 7lt4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7lt4

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Chlorine binding site 1 out of 8 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 Chlorine with other atoms in the Cl binding site number 1 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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
A:Cl303

b:30.5
occ:1.00
 O A:GLY170 2.9 31.1 1.0
O A:ALA167 3.1 35.5 1.0
O A:HIS204 3.4 41.9 1.0
O A:HOH450 3.7 42.6 1.0
N A:ALA206 3.9 34.0 1.0
C A:GLY170 4.1 28.1 1.0
C A:ALA205 4.3 37.6 1.0
C A:ALA167 4.3 35.4 1.0
O A:SER168 4.3 35.6 1.0
CA A:ALA205 4.5 36.6 1.0
C A:HIS204 4.5 42.9 1.0
NH1 A:ARG171 4.6 41.8 1.0
CD A:ARG171 4.7 41.7 1.0
CA A:ALA206 4.7 32.2 1.0
C A:SER168 4.8 32.9 1.0
CB A:ALA206 4.8 35.2 1.0
O A:ALA205 4.9 36.2 1.0
N A:GLY170 4.9 30.1 1.0
CA A:SER168 5.0 33.6 1.0

Chlorine binding site 2 out of 8 in 7lt4

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Chlorine binding site 2 out of 8 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 Chlorine with other atoms in the Cl binding site number 2 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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
A:Cl308

b:39.2
occ:1.00
 O A:HOH516 2.9 51.7 1.0
O A:ILE41 3.0 39.8 1.0
O A:ALA45 3.0 39.7 1.0
C A:GLY44 3.9 41.3 1.0
CA A:GLY44 3.9 43.5 1.0
C A:ALA45 4.0 37.5 1.0
C A:ILE41 4.1 41.0 1.0
CG2 A:ILE41 4.1 42.0 1.0
N A:ALA45 4.1 39.9 1.0
O A:GLY44 4.3 38.2 1.0
CD1 A:ILE95 4.3 45.6 1.0
N A:GLY44 4.5 42.9 1.0
CA A:ILE41 4.6 39.5 1.0
O A:HOH434 4.7 33.8 1.0
CA A:ALA45 4.7 34.4 1.0
N A:ASP46 5.0 34.8 1.0
CB A:ILE41 5.0 37.6 1.0

Chlorine binding site 3 out of 8 in 7lt4

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Chlorine binding site 3 out of 8 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 Chlorine with other atoms in the Cl binding site number 3 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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:Cl408

b:59.6
occ:1.00
 O B:GLN36 3.6 22.1 1.0
NE2 B:GLN42 3.9 8.2 1.0
O B:HOH781 4.0 41.2 1.0
CD B:GLN42 4.0 9.7 1.0
OE1 B:GLN42 4.4 21.3 1.0
O B:DMS407 4.4 56.4 1.0
OE1 B:GLN36 4.4 25.4 1.0
O B:HOH515 4.4 23.1 1.0
CG B:GLN42 4.4 15.0 1.0
NE2 B:GLN36 4.6 9.9 1.0
C B:GLN36 4.6 13.8 1.0
CD B:GLN36 4.7 14.6 1.0
O B:HOH541 4.7 18.8 1.0
C2 B:DMS407 4.7 57.7 1.0
CA B:GLN36 4.9 12.3 1.0
CB B:GLN36 5.0 12.5 1.0

Chlorine binding site 4 out of 8 in 7lt4

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Chlorine binding site 4 out of 8 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 Chlorine with other atoms in the Cl binding site number 4 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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:Cl409

b:75.3
occ:1.00
 O B:HOH792 3.5 27.3 1.0
O B:HOH809 3.9 38.3 1.0
O B:HOH765 4.3 14.6 1.0
O B:HOH579 4.4 18.5 1.0
O B:HOH819 4.5 22.4 1.0
O B:HOH783 4.6 19.7 1.0
O B:HOH812 4.7 17.7 1.0
O B:HOH821 4.7 32.6 1.0
O B:HOH592 4.7 11.9 1.0
O B:HOH822 5.0 26.9 1.0

Chlorine binding site 5 out of 8 in 7lt4

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Chlorine binding site 5 out of 8 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 Chlorine with other atoms in the Cl binding site number 5 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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:Cl415

b:52.9
occ:1.00
 O B:HOH555 4.1 27.2 1.0
O A:HOH414 4.5 21.0 0.3
CE1 B:TYR8 4.7 18.2 1.0
CZ B:TYR8 4.7 13.2 1.0
CD1 B:TYR8 4.7 16.4 1.0
CE2 B:TYR8 4.7 14.7 1.0
CD2 B:TYR8 4.7 13.0 1.0
CG B:TYR8 4.7 14.5 1.0
O B:HOH508 5.0 27.0 1.0

Chlorine binding site 6 out of 8 in 7lt4

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Chlorine binding site 6 out of 8 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 Chlorine with other atoms in the Cl binding site number 6 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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:Cl416

b:53.1
occ:1.00
 O B:LEU4 3.6 26.5 1.0
C B:LEU5 3.6 24.9 1.0
N B:ASN6 3.8 22.8 1.0
C B:LEU4 3.8 27.6 1.0
O B:THR3 3.9 26.5 1.0
O B:LEU5 3.9 22.1 1.0
CA B:LEU5 4.0 23.9 1.0
N B:LEU5 4.0 24.0 1.0
CA B:ASN6 4.3 20.2 1.0
OG1 B:THR3 4.4 24.6 1.0
C B:THR3 4.6 25.1 1.0
CA B:LEU4 4.7 21.9 1.0
CB B:ASN6 4.9 16.2 1.0
O B:HOH711 5.0 49.6 1.0

Chlorine binding site 7 out of 8 in 7lt4

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Chlorine binding site 7 out of 8 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 Chlorine with other atoms in the Cl binding site number 7 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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:Cl417

b:47.1
occ:1.00
 O B:GLY179 3.3 33.0 1.0
O B:HOH712 3.4 21.9 0.5
C B:GLY179 3.5 33.6 1.0
CA B:SER180 3.7 38.5 1.0
C B:SER180 3.7 37.0 1.0
OG A:SER180 3.7 27.9 0.8
N B:TYR181 3.7 33.6 1.0
N B:SER180 3.7 32.0 1.0
N B:GLU182 4.0 28.3 1.0
CE2 B:TYR181 4.2 36.9 1.0
O B:SER180 4.3 35.0 1.0
CD2 B:TYR181 4.3 38.0 1.0
CA B:GLY179 4.3 29.1 1.0
CG B:GLU182 4.4 42.8 1.0
CB B:GLU182 4.4 36.4 1.0
CB A:SER180 4.5 26.9 0.8
CZ B:TYR181 4.5 41.9 1.0
CG B:TYR181 4.7 38.9 1.0
CA B:TYR181 4.8 37.3 1.0
O B:HOH712 4.8 29.8 0.5
CE1 B:TYR181 4.9 43.4 1.0
CD B:GLU182 4.9 49.4 1.0
CA B:GLU182 4.9 30.2 1.0
C B:TYR181 4.9 35.5 1.0
OH B:TYR181 5.0 45.4 1.0
CD1 B:TYR181 5.0 38.2 1.0

Chlorine binding site 8 out of 8 in 7lt4

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Chlorine binding site 8 out of 8 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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 Chlorine with other atoms in the Cl binding site number 8 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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:Cl418

b:54.0
occ:1.00
 CB B:PHE147 3.7 45.2 1.0
CG B:PHE147 4.0 44.1 1.0
CD2 B:PHE147 4.4 43.3 1.0
CD1 B:PHE147 4.5 47.2 1.0
O B:SER143 4.9 28.7 1.0
O B:HOH815 5.0 34.4 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution 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.
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