Fluorine in PDB 7kxc: 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring:
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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring, PDB code: 7kxc 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) 39.57 / 1.51
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.13, 59.359, 67.477, 90, 95.16, 90
R / Rfree (%) 19.8 / 23.1

Other elements in 7kxc:

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring also contains other interesting chemical elements:

Sodium (Na) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring (pdb code 7kxc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring, PDB code: 7kxc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7kxc

Go back to Fluorine Binding Sites List in 7kxc
Fluorine binding site 1 out of 3 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.9
occ:1.00
 F9F A:F9F301 0.0 19.9 1.0
C8 A:F9F301 1.3 19.0 1.0
F11 A:F9F301 2.1 19.4 1.0
F10 A:F9F301 2.1 19.8 1.0
O7 A:F9F301 2.1 19.7 1.0
O A:HOH623 3.2 22.4 1.0
O B:HOH800 3.2 17.3 1.0
O A:ALA129 3.2 16.4 1.0
O B:HOH854 3.4 16.5 1.0
C1 A:F9F301 3.5 19.2 1.0
CB B:PRO18 3.5 17.9 1.0
CB A:ALA59 3.9 19.0 1.0
CG B:PRO18 4.0 18.2 1.0
CB A:ALA129 4.0 15.4 1.0
C A:ALA129 4.1 15.0 1.0
C6 A:F9F301 4.1 20.9 1.0
CA A:ALA129 4.2 14.8 1.0
CA B:PRO18 4.2 18.1 1.0
O A:HOH535 4.2 22.2 1.0
C2 A:F9F301 4.5 18.8 1.0
CZ A:PHE212 4.8 20.0 1.0
CG1 A:ILE153 4.9 22.6 1.0
N B:GLN19 5.0 17.9 1.0

Fluorine binding site 2 out of 3 in 7kxc

Go back to Fluorine Binding Sites List in 7kxc
Fluorine binding site 2 out of 3 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.8
occ:1.00
 F10 A:F9F301 0.0 19.8 1.0
C8 A:F9F301 1.3 19.0 1.0
F11 A:F9F301 2.1 19.4 1.0
F9F A:F9F301 2.1 19.9 1.0
O7 A:F9F301 2.3 19.7 1.0
C1 A:F9F301 2.9 19.2 1.0
C6 A:F9F301 2.9 20.9 1.0
O B:HOH800 3.3 17.3 1.0
CA A:ALA129 3.4 14.8 1.0
CD2 A:LEU127 3.4 17.3 1.0
CD1 A:ILE153 3.5 22.2 1.0
O A:ALA129 3.6 16.4 1.0
CB A:ALA129 3.6 15.4 1.0
CG1 A:ILE153 3.7 22.6 1.0
C A:ALA129 4.0 15.0 1.0
C2 A:F9F301 4.2 18.8 1.0
C5 A:F9F301 4.2 19.8 1.0
O B:HOH854 4.5 16.5 1.0
N A:ALA129 4.6 14.9 1.0
CG A:LEU127 4.6 17.0 1.0
O A:HOH514 4.7 30.8 1.0
CD1 A:LEU127 4.8 17.5 1.0
O A:HOH500 4.8 23.6 1.0
O A:HOH623 4.8 22.4 1.0
O A:VAL128 5.0 15.7 1.0
CB A:ILE153 5.0 21.6 1.0

Fluorine binding site 3 out of 3 in 7kxc

Go back to Fluorine Binding Sites List in 7kxc
Fluorine binding site 3 out of 3 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.4
occ:1.00
 F11 A:F9F301 0.0 19.4 1.0
C8 A:F9F301 1.3 19.0 1.0
F10 A:F9F301 2.1 19.8 1.0
F9F A:F9F301 2.1 19.9 1.0
O7 A:F9F301 2.2 19.7 1.0
C1 A:F9F301 2.9 19.2 1.0
C6 A:F9F301 2.9 20.9 1.0
O A:HOH623 3.2 22.4 1.0
O B:HOH854 3.6 16.5 1.0
CZ A:PHE212 3.7 20.0 1.0
CD1 A:ILE153 3.8 22.2 1.0
CE1 A:PHE212 4.0 19.5 1.0
CG1 A:ILE153 4.1 22.6 1.0
C2 A:F9F301 4.1 18.8 1.0
O B:HOH800 4.1 17.3 1.0
C5 A:F9F301 4.2 19.8 1.0
CD2 A:LEU177 4.3 24.2 1.0
CG2 A:ILE153 4.3 22.3 1.0
CG A:LEU177 4.4 25.4 1.0
CD1 A:LEU177 4.5 23.6 1.0
CE2 A:PHE212 4.7 20.2 1.0
CB A:ILE153 4.8 21.6 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring. To Be Published.
Page generated: Fri Dec 17 09:11:34 2021

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