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Chlorine in PDB 7l1h: The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site

Enzymatic activity of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site

All present enzymatic activity of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site:
4.2.1.20;

Protein crystallography data

The structure of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site, PDB code: 7l1h 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) 39.40 / 1.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.97, 59.73, 67.42, 90, 94.7, 90
R / Rfree (%) 13.8 / 18.5

Other elements in 7l1h:

The structure of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-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 Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site (pdb code 7l1h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site, PDB code: 7l1h:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7l1h

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Chlorine binding site 1 out of 7 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-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 Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:51.7
occ:0.70
 CL A:CL305 0.0 51.7 0.7
CL A:CL305 2.1 39.8 0.3
O A:HOH607 2.6 43.8 1.0
O A:HOH590 3.9 32.0 0.8
CB A:ARG171 4.0 22.0 1.0
CG A:ARG171 4.0 28.8 1.0
OE2 A:GLU5 4.0 45.2 1.0
CD A:ARG171 4.4 33.2 1.0
O A:HOH582 4.5 37.4 1.0
NE A:ARG171 4.5 35.7 1.0
O A:HOH483 4.7 26.2 0.9
CD2 A:LEU144 4.7 23.6 1.0
CA A:ALA149 4.9 17.2 1.0
CB A:ALA149 4.9 16.9 1.0
O A:HOH634 4.9 66.0 1.0

Chlorine binding site 2 out of 7 in 7l1h

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Chlorine binding site 2 out of 7 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-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 Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:39.8
occ:0.30
 CL A:CL305 0.0 39.8 0.3
CL A:CL305 2.1 51.7 0.7
O A:HOH582 2.6 37.4 1.0
O A:HOH607 3.4 43.8 1.0
O A:HOH406 3.5 30.2 1.0
OE2 A:GLU5 3.6 45.2 1.0
O A:MET1 3.9 61.5 1.0
CB A:ALA149 4.2 16.9 1.0
OE1 A:GLU5 4.2 35.8 1.0
CD A:GLU5 4.3 38.3 1.0
N A:ALA149 4.4 16.0 1.0
CA A:ALA149 4.5 17.2 1.0
O A:ASN147 4.7 21.2 1.0
CB A:ARG171 4.7 22.0 1.0
O A:HOH419 4.8 28.1 1.0
C A:ILE148 4.9 18.0 1.0
O A:ASP124 4.9 18.5 1.0
OE2 A:GLU2 5.0 71.3 1.0

Chlorine binding site 3 out of 7 in 7l1h

Go back to Chlorine Binding Sites List in 7l1h
Chlorine binding site 3 out of 7 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-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 Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:49.5
occ:1.00
 O A:HOH411 2.6 27.9 0.7
O A:HOH597 2.8 23.4 1.0
O A:LEU105 2.9 18.3 1.0
N A:ASN109 2.9 29.2 1.0
O A:VAL106 3.2 15.8 1.0
NH2 A:ARG117 3.4 34.1 1.0
CB A:ASN108 3.5 23.2 1.0
N A:ASN108 3.6 22.8 1.0
C A:VAL106 3.7 15.1 1.0
CA A:ASN108 3.8 26.0 1.0
C A:ASN108 3.8 27.5 1.0
C A:LEU105 3.8 16.1 1.0
CA A:ASN109 3.9 31.7 1.0
CA A:VAL106 4.1 15.9 1.0
O A:HOH512 4.2 21.6 1.0
O A:GLY110 4.2 19.2 1.0
C A:PHE107 4.2 20.0 1.0
N A:GLY110 4.2 23.2 1.0
C A:ASN109 4.2 30.2 1.0
CB A:PHE114 4.3 17.1 1.0
CB A:ASN109 4.3 40.7 1.0
N A:VAL106 4.4 15.8 1.0
N A:PHE107 4.4 17.0 1.0
O A:HOH578 4.4 28.4 1.0
CD1 A:PHE114 4.4 16.9 1.0
CG A:ASN108 4.5 24.6 1.0
ND2 A:ASN108 4.5 26.4 1.0
O A:HOH640 4.6 44.2 1.0
CZ A:ARG117 4.7 33.9 1.0
O B:HOH651 4.7 20.7 1.0
O A:PHE107 4.7 19.9 1.0
CG A:PHE114 4.8 16.1 1.0
C A:GLY110 4.8 17.9 1.0
CA A:PHE107 4.9 17.0 1.0
O A:HOH501 4.9 46.0 1.0
CA A:LEU105 4.9 16.7 1.0
O A:ASN108 5.0 37.0 1.0
O A:ASN104 5.0 14.6 1.0

Chlorine binding site 4 out of 7 in 7l1h

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Chlorine binding site 4 out of 7 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-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 Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl411

b:79.1
occ:1.00
 O B:HOH1044 3.3 45.0 0.7
O B:HOH1044 3.5 29.1 0.3
O B:HOH1025 3.7 64.1 1.0
OD1 B:ASP176 4.0 21.5 1.0
NE B:ARG131 4.1 21.2 1.0
OD2 B:ASP176 4.1 18.0 1.0
O B:HOH759 4.1 25.3 1.0
NH2 B:ARG131 4.1 21.8 1.0
CZ B:ARG131 4.2 21.0 1.0
O B:HOH1015 4.2 40.2 0.9
CG B:ASP176 4.3 17.3 1.0
O B:HOH871 4.7 58.7 1.0
CD B:ARG131 4.8 22.3 1.0

Chlorine binding site 5 out of 7 in 7l1h

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Chlorine binding site 5 out of 7 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-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 Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl412

b:56.7
occ:1.00
 O A:HOH457 2.9 25.8 0.8
O A:HOH661 3.1 30.9 1.0
O B:ILE20 3.2 19.4 1.0
O B:HOH893 3.4 42.3 1.0
OH B:TYR181 3.6 25.9 1.0
CG B:PRO23 3.7 19.8 1.0
CB A:ASN157 3.8 37.7 1.0
CD B:PRO23 4.0 18.3 1.0
CB A:PRO155 4.0 21.4 1.0
O A:HOH403 4.1 44.6 0.8
CD1 B:ILE20 4.1 21.6 1.0
C B:ILE20 4.1 17.0 1.0
O B:HOH648 4.2 20.8 0.9
CA B:ILE20 4.3 16.2 1.0
N A:ASN157 4.4 28.2 1.0
CA A:ASN157 4.4 32.6 1.0
CB B:PRO23 4.4 18.6 1.0
CZ B:TYR181 4.4 23.1 1.0
CG1 B:ILE20 4.5 22.0 1.0
C A:ASN157 4.6 33.9 1.0
CG A:PRO155 4.6 21.8 1.0
CE1 B:TYR181 4.8 23.3 1.0
O A:ASN157 4.9 39.8 1.0
CG A:ASN157 4.9 47.9 1.0
ND2 A:ASN157 4.9 49.2 1.0
O B:HOH739 4.9 24.3 0.9
O A:HOH737 5.0 34.7 1.0
N A:ALA158 5.0 27.9 1.0
O B:GLN19 5.0 16.8 1.0

Chlorine binding site 6 out of 7 in 7l1h

Go back to Chlorine Binding Sites List in 7l1h
Chlorine binding site 6 out of 7 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-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 Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl413

b:48.5
occ:1.00
 O A:HOH570 2.7 52.0 1.0
O B:GLY179 2.9 23.7 1.0
N B:GLU182 3.1 23.4 1.0
O B:HOH697 3.2 34.8 0.9
C B:SER180 3.3 18.9 1.0
CB B:GLU182 3.3 27.4 1.0
CG B:GLU182 3.3 33.2 1.0
CA B:SER180 3.4 17.4 1.0
N B:TYR181 3.4 18.1 1.0
C B:GLY179 3.5 19.1 1.0
N B:SER180 3.7 17.8 1.0
CA B:GLU182 3.8 23.9 1.0
O B:SER180 3.8 18.6 1.0
C B:TYR181 4.1 20.4 1.0
CD B:GLU182 4.3 41.1 1.0
CA B:TYR181 4.3 18.6 1.0
OG A:SER180 4.3 23.3 1.0
CD2 B:TYR181 4.3 19.6 1.0
CE2 B:TYR181 4.4 22.2 1.0
CG B:TYR181 4.6 19.5 1.0
OE1 B:GLU182 4.6 50.1 1.0
N B:THR183 4.6 21.1 1.0
CZ B:TYR181 4.7 23.1 1.0
C B:GLU182 4.8 23.1 1.0
CB B:SER180 4.8 17.9 1.0
CA B:GLY179 4.8 18.8 1.0
CD1 B:TYR181 4.8 20.6 1.0
O B:HOH940 4.8 53.6 1.0
CE1 B:TYR181 4.9 23.3 1.0

Chlorine binding site 7 out of 7 in 7l1h

Go back to Chlorine Binding Sites List in 7l1h
Chlorine binding site 7 out of 7 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-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 Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl414

b:34.4
occ:1.00
 O B:HOH958 2.7 36.9 1.0
O B:ASP225 2.9 15.6 1.0
O B:HOH862 3.2 61.8 1.0
O B:SER249 3.2 19.5 1.0
O B:HOH671 3.6 26.8 0.9
O B:HOH948 3.8 37.6 1.0
C B:ASP225 3.8 14.6 1.0
C6 B:BCN409 4.0 30.7 1.0
CA B:ASP225 4.1 13.9 1.0
N B:GLY251 4.1 13.6 1.0
CB B:ASP225 4.2 15.0 1.0
C B:SER249 4.4 17.9 1.0
O B:HOH996 4.5 21.9 0.9
O B:HOH699 4.5 29.7 1.0
O B:HOH1040 4.6 62.9 1.0
O B:HOH1033 4.7 55.3 1.0
CA B:GLY251 4.7 13.4 1.0
OD1 B:ASP225 4.7 21.3 1.0
O B:HOH968 4.7 22.3 1.0
O6 B:BCN409 4.9 25.9 1.0
CG B:ASP225 4.9 17.8 1.0
C B:VAL250 4.9 14.3 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site at 1.50 Angstrom Resolution. Three Water Molecules Are Close to the Amynoacrylate at the Enzyme Beta-Site To Be Published.
Page generated: Thu Mar 31 02:36:32 2022

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