Fluorine in PDB 7me8: 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution

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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution

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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution:
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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution, PDB code: 7me8 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) 39.39 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.404, 59.57, 67.279, 90, 95.04, 90
R / Rfree (%) 21 / 24.6

Other elements in 7me8:

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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution (pdb code 7me8). 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 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution, PDB code: 7me8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7me8

Go back to Fluorine Binding Sites List in 7me8
Fluorine binding site 1 out of 3 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:28.0
occ:1.00
 F9 B:F6F402 0.0 28.0 1.0
C8 B:F6F402 1.3 27.3 1.0
F11 B:F6F402 2.1 31.9 1.0
F10 B:F6F402 2.1 31.4 1.0
O7 B:F6F402 2.2 26.6 1.0
O B:PHE280 3.1 14.3 1.0
CD1 B:LEU174 3.2 25.9 1.0
C B:PHE280 3.4 16.1 1.0
CA B:PHE280 3.5 20.5 1.0
C1 B:F6F402 3.5 24.6 1.0
CB B:PHE280 3.7 22.1 1.0
CD B:PRO194 4.0 14.3 1.0
CG B:LEU174 4.1 23.5 1.0
C2 B:F6F402 4.1 25.6 1.0
N B:GLY281 4.3 15.8 1.0
CA B:GLY193 4.3 13.2 1.0
CD2 B:LEU174 4.4 25.6 1.0
C6 B:F6F402 4.5 22.1 1.0
CD1 B:PHE280 4.7 33.4 1.0
CD1 B:LEU188 4.7 14.0 1.0
CG B:PHE280 4.7 29.6 1.0
N B:PHE280 4.8 16.8 1.0
CA B:GLY281 4.9 14.7 1.0
N B:PRO194 5.0 13.6 1.0
CG B:PRO194 5.0 14.1 1.0

Fluorine binding site 2 out of 3 in 7me8

Go back to Fluorine Binding Sites List in 7me8
Fluorine binding site 2 out of 3 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:31.4
occ:1.00
 F10 B:F6F402 0.0 31.4 1.0
C8 B:F6F402 1.3 27.3 1.0
F11 B:F6F402 2.1 31.9 1.0
F9 B:F6F402 2.1 28.0 1.0
O7 B:F6F402 2.2 26.6 1.0
C1 B:F6F402 2.6 24.6 1.0
C2 B:F6F402 2.8 25.6 1.0
CB B:CYS170 3.1 26.6 1.0
SG B:CYS170 3.6 25.8 1.0
CD1 B:PHE280 3.7 33.4 1.0
C6 B:F6F402 3.7 22.1 1.0
CB B:PHE280 4.0 22.1 1.0
C3 B:F6F402 4.0 26.1 1.0
CA B:CYS170 4.0 28.6 1.0
CD1 B:LEU174 4.1 25.9 1.0
O B:CYS170 4.2 27.8 1.0
CA B:PHE280 4.2 20.5 1.0
C B:CYS170 4.2 29.4 1.0
CG B:PHE280 4.3 29.6 1.0
OH B:TYR186 4.3 16.3 1.0
O B:HOH512 4.5 32.7 1.0
O B:PHE280 4.7 14.3 1.0
CG B:LEU174 4.7 23.5 1.0
C5 B:F6F402 4.7 20.3 1.0
CE1 B:PHE280 4.7 29.7 1.0
C4 B:F6F402 4.8 22.6 1.0
C B:PHE280 4.8 16.1 1.0

Fluorine binding site 3 out of 3 in 7me8

Go back to Fluorine Binding Sites List in 7me8
Fluorine binding site 3 out of 3 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:31.9
occ:1.00
 F11 B:F6F402 0.0 31.9 1.0
C8 B:F6F402 1.3 27.3 1.0
F10 B:F6F402 2.1 31.4 1.0
F9 B:F6F402 2.1 28.0 1.0
O7 B:F6F402 2.2 26.6 1.0
C2 B:F6F402 2.8 25.6 1.0
C1 B:F6F402 2.9 24.6 1.0
OH B:TYR186 3.1 16.3 1.0
CE2 B:TYR186 3.3 17.0 1.0
CD1 B:LEU188 3.5 14.0 1.0
CZ B:TYR186 3.7 18.6 1.0
CD1 B:LEU174 3.8 25.9 1.0
CG B:LEU174 3.9 23.5 1.0
CG B:LEU188 3.9 14.1 1.0
CD2 B:LEU174 4.1 25.6 1.0
C3 B:F6F402 4.2 26.1 1.0
C6 B:F6F402 4.3 22.1 1.0
CD2 B:TYR186 4.5 13.7 1.0
O B:CYS170 4.6 27.8 1.0
CB B:CYS170 4.6 26.6 1.0
CD2 B:LEU188 4.7 14.2 1.0
CD B:PRO194 4.8 14.3 1.0
SG B:CYS170 4.9 25.8 1.0
O B:PHE280 5.0 14.3 1.0
CA B:CYS170 5.0 28.6 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 Beta-Site, Sodium Ion at the Metal Coordination Site and Dual Beta-Q114 Rotamer Conformation at 1.60 Angstrom Resolution. To Be Published.
Page generated: Fri Nov 5 13:13:34 2021

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