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Sodium in PDB 7m3s: The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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: 7m3s 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) 39.41 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.518, 58.598, 67.098, 90, 95.18, 90
R / Rfree (%) 17.7 / 20.1

Other elements in 7m3s:

The structure of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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:

Fluorine (F) 6 atoms
Chlorine (Cl) 2 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 7m3s). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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: 7m3s:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 7m3s

Go back to Sodium Binding Sites List in 7m3s
Sodium binding site 1 out of 2 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Sodium with other atoms in the Na binding site number 1 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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
B:Na411

b:16.3
occ:1.00
O B:SER308 2.2 12.0 1.0
O B:GLY232 2.3 17.3 1.0
O B:HOH631 2.4 16.3 1.0
O B:HOH530 2.5 23.2 1.0
O B:PHE306 2.5 20.5 1.0
C B:GLY232 3.4 17.9 1.0
C B:SER308 3.5 14.7 1.0
C B:PHE306 3.6 23.3 1.0
CG B:PRO270 3.8 13.3 1.0
CD2 B:PHE306 3.8 24.0 1.0
CD B:PRO270 3.9 13.8 1.0
CA B:GLY232 4.0 15.8 1.0
N B:SER308 4.0 15.0 1.0
O B:GLY268 4.1 13.8 1.0
CB B:PHE306 4.2 25.9 1.0
CA B:PHE306 4.3 28.2 1.0
CA B:SER308 4.4 15.4 1.0
CG B:PHE306 4.4 25.3 1.0
N B:VAL309 4.4 12.8 1.0
O B:VAL231 4.4 15.3 1.0
CA B:VAL309 4.4 13.8 1.0
N B:GLY233 4.5 13.3 1.0
CB B:VAL309 4.5 14.3 1.0
N B:PHE306 4.5 26.6 1.0
O B:LEU304 4.6 16.8 1.0
N B:PRO307 4.6 21.1 1.0
C B:PRO307 4.6 20.5 1.0
CE2 B:PHE306 4.7 21.9 1.0
CA B:PRO307 4.8 18.7 1.0
CA B:GLY233 4.8 12.0 1.0
OE2 B:GLU256 4.8 12.5 1.0
N B:GLY232 4.9 10.7 1.0
C B:VAL231 5.0 12.9 1.0
C B:GLY268 5.0 14.1 1.0

Sodium binding site 2 out of 2 in 7m3s

Go back to Sodium Binding Sites List in 7m3s
Sodium binding site 2 out of 2 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Sodium with other atoms in the Na binding site number 2 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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
B:Na412

b:29.6
occ:1.00
OD2 B:ASP305 2.4 31.8 1.0
O B:HOH642 2.4 28.4 1.0
O B:HOH755 2.4 28.0 1.0
O B:SER297 2.6 26.8 1.0
OE1 B:GLU296 2.6 41.1 1.0
O B:HOH678 2.7 36.6 1.0
CG B:ASP305 3.1 36.1 1.0
OD1 B:ASP305 3.3 30.4 1.0
C B:SER297 3.5 26.6 1.0
CD B:GLU296 3.6 37.7 1.0
O B:HOH532 3.6 30.4 1.0
CG B:GLU296 3.9 52.1 1.0
N B:SER297 3.9 24.2 1.0
OG B:SER297 4.0 30.5 1.0
O B:HOH801 4.1 35.0 1.0
CA B:SER297 4.2 23.9 1.0
CB B:GLU296 4.3 41.0 1.0
O B:HOH734 4.4 37.6 1.0
N B:TYR298 4.5 15.7 1.0
CB B:ASP305 4.5 25.9 1.0
C B:GLU296 4.5 30.9 1.0
CA B:TYR298 4.7 14.9 1.0
CA B:GLU296 4.7 32.5 1.0
CB B:SER297 4.7 22.4 1.0
OE2 B:GLU296 4.7 49.4 1.0
O B:ASP305 4.8 30.3 1.0
OG1 B:THR165 4.9 28.4 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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: Tue Oct 8 17:49:03 2024

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