Fluorine in PDB 7ly8: The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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: 7ly8 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) 36.85 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.645, 58.8, 67.205, 90, 95.13, 90
R / Rfree (%) 17.3 / 19.4

Other elements in 7ly8:

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

Sodium (Na) 1 atom
Chlorine (Cl) 5 atoms

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 Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 7ly8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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: 7ly8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 1 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 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 Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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
A:F301

b:23.1
occ:0.77
 F9 A:F6F301 0.0 23.1 0.8
C8 A:F6F301 1.3 24.6 0.8
F10 A:F6F301 2.1 22.1 0.8
F11 A:F6F301 2.1 27.3 0.8
O7 A:F6F301 2.2 23.9 0.8
C6 A:F6F301 2.9 22.0 0.8
C1 A:F6F301 3.0 22.0 0.8
CG1 A:ILE153 3.4 20.6 1.0
O A:HOH528 3.5 15.7 1.0
CA A:ALA129 3.5 14.0 1.0
CD2 A:LEU127 3.6 15.7 1.0
CB A:ALA129 3.7 14.5 1.0
O A:ALA129 3.7 14.8 1.0
CD1 A:ILE153 3.9 23.5 1.0
C A:ALA129 4.1 14.2 1.0
C5 A:F6F301 4.2 21.9 0.8
C2 A:F6F301 4.3 21.6 0.8
O B:HOH765 4.4 21.1 1.0
CD1 A:LEU127 4.5 15.9 1.0
CD2 A:LEU100 4.5 18.8 1.0
O A:HOH599 4.6 41.2 1.0
N A:ALA129 4.6 13.7 1.0
CG A:LEU127 4.7 15.2 1.0
CB A:ILE153 4.7 19.8 1.0
O A:HOH551 4.8 16.8 1.0
CB A:ALA59 4.9 27.4 1.0

Fluorine binding site 2 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 2 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 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 Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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
A:F301

b:22.1
occ:0.77
 F10 A:F6F301 0.0 22.1 0.8
C8 A:F6F301 1.3 24.6 0.8
F9 A:F6F301 2.1 23.1 0.8
F11 A:F6F301 2.1 27.3 0.8
O7 A:F6F301 2.2 23.9 0.8
O A:ALA129 3.1 14.8 1.0
CB A:ALA59 3.2 27.4 1.0
CB B:PRO18 3.5 14.6 1.0
C1 A:F6F301 3.5 22.0 0.8
O A:HOH528 3.6 15.7 1.0
CB A:ALA129 3.6 14.5 1.0
O A:HOH599 3.8 41.2 1.0
O B:HOH765 3.8 21.1 1.0
CG B:PRO18 3.8 14.7 1.0
C A:ALA129 3.8 14.2 1.0
CA A:ALA129 3.8 14.0 1.0
C2 A:F6F302 4.0 31.3 0.6
C3 A:F6F302 4.0 32.3 0.6
C6 A:F6F301 4.2 22.0 0.8
CA B:PRO18 4.3 14.2 1.0
C2 A:F6F301 4.5 21.6 0.8
CA A:ALA59 4.7 27.5 1.0
CG1 A:ILE153 4.9 20.6 1.0
O A:ALA59 5.0 28.7 1.0

Fluorine binding site 3 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 3 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 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 Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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
A:F301

b:27.3
occ:0.77
 F11 A:F6F301 0.0 27.3 0.8
C8 A:F6F301 1.3 24.6 0.8
F9 A:F6F301 2.1 23.1 0.8
F10 A:F6F301 2.1 22.1 0.8
O7 A:F6F301 2.2 23.9 0.8
C1 A:F6F301 2.7 22.0 0.8
O A:HOH599 2.7 41.2 1.0
C6 A:F6F301 3.0 22.0 0.8
CZ A:PHE212 3.6 35.7 1.0
O B:HOH765 3.7 21.1 1.0
C3 A:F6F302 3.7 32.3 0.6
CG1 A:ILE153 3.8 20.6 1.0
C2 A:F6F301 3.8 21.6 0.8
CD1 A:ILE153 3.9 23.5 1.0
O14 A:F6F302 4.1 34.6 0.6
C5 A:F6F301 4.1 21.9 0.8
C2 A:F6F302 4.3 31.3 0.6
O A:HOH528 4.3 15.7 1.0
CE1 A:PHE212 4.4 35.0 1.0
CB A:ALA59 4.5 27.4 1.0
CE2 A:PHE212 4.5 36.7 1.0
C3 A:F6F301 4.7 21.1 0.8
C4 A:F6F302 4.8 33.1 0.6
CB A:ILE153 4.8 19.8 1.0
CG2 A:ILE153 4.9 20.5 1.0
C12 A:F6F302 4.9 34.4 0.6
C4 A:F6F301 4.9 21.2 0.8
O A:ALA129 5.0 14.8 1.0
O A:ALA59 5.0 28.7 1.0
CB B:PRO18 5.0 14.6 1.0

Fluorine binding site 4 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 4 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Fluorine with other atoms in the F binding site number 4 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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
A:F302

b:33.6
occ:0.61
 F9 A:F6F302 0.0 33.6 0.6
C8 A:F6F302 1.3 35.5 0.6
F10 A:F6F302 2.1 35.4 0.6
F11 A:F6F302 2.1 37.6 0.6
O7 A:F6F302 2.2 34.7 0.6
C1 A:F6F302 2.6 32.6 0.6
C2 A:F6F302 3.1 31.3 0.6
CG A:LEU58 3.3 30.2 1.0
C6 A:F6F302 3.4 33.3 0.6
CA A:ALA59 3.4 27.5 1.0
O A:LEU58 3.4 28.0 1.0
CG B:PRO18 3.5 14.7 1.0
C A:LEU58 3.7 27.7 1.0
CB A:ALA59 3.7 27.4 1.0
CD2 A:LEU58 3.7 30.2 1.0
N A:ALA59 3.8 27.0 1.0
CD1 A:LEU58 4.1 31.9 1.0
C3 A:F6F302 4.2 32.3 0.6
CD B:PRO18 4.2 14.0 1.0
CB B:PRO18 4.3 14.6 1.0
CB A:LEU58 4.3 28.9 1.0
C5 A:F6F302 4.3 33.1 0.6
C A:ALA59 4.6 28.0 1.0
CA A:LEU58 4.6 28.5 1.0
CG B:ARG175 4.7 27.6 1.0
C4 A:F6F302 4.7 33.1 0.6

Fluorine binding site 5 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 5 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Fluorine with other atoms in the F binding site number 5 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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
A:F302

b:35.4
occ:0.61
 F10 A:F6F302 0.0 35.4 0.6
C8 A:F6F302 1.3 35.5 0.6
F11 A:F6F302 2.1 37.6 0.6
F9 A:F6F302 2.1 33.6 0.6
O7 A:F6F302 2.2 34.7 0.6
CD1 B:LEU21 2.9 20.3 1.0
C1 A:F6F302 3.4 32.6 0.6
CG B:PRO18 3.5 14.7 1.0
CD B:PRO18 3.5 14.0 1.0
CG B:LEU21 3.5 18.5 1.0
CD2 A:LEU58 3.8 30.2 1.0
CB B:PRO18 4.0 14.6 1.0
CG A:LEU58 4.1 30.2 1.0
C2 A:F6F302 4.1 31.3 0.6
C6 A:F6F302 4.4 33.3 0.6
CB B:LEU21 4.4 17.6 1.0
CB B:SER178 4.4 23.3 1.0
O B:LEU174 4.5 21.9 1.0
N B:PRO18 4.6 13.8 1.0
CD1 A:LEU58 4.6 31.9 1.0
CD2 B:LEU21 4.7 18.9 1.0
CB B:LEU174 4.7 21.8 1.0
C B:LEU174 4.8 22.7 1.0
OG B:SER178 4.8 24.6 1.0
CG2 B:ILE20 4.9 21.1 1.0
CA B:PRO18 5.0 14.2 1.0

Fluorine binding site 6 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 6 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Fluorine with other atoms in the F binding site number 6 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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
A:F302

b:37.6
occ:0.61
 F11 A:F6F302 0.0 37.6 0.6
C8 A:F6F302 1.3 35.5 0.6
F10 A:F6F302 2.1 35.4 0.6
F9 A:F6F302 2.1 33.6 0.6
O7 A:F6F302 2.2 34.7 0.6
C1 A:F6F302 3.0 32.6 0.6
CA B:ARG175 3.2 24.0 1.0
C6 A:F6F302 3.3 33.3 0.6
O B:LEU174 3.4 21.9 1.0
N B:ARG175 3.5 23.2 1.0
C B:LEU174 3.6 22.7 1.0
OG B:SER178 3.7 24.6 1.0
CG B:ARG175 3.8 27.6 1.0
CB B:SER178 3.9 23.3 1.0
CB B:ARG175 4.0 25.1 1.0
CG A:LEU58 4.2 30.2 1.0
C2 A:F6F302 4.2 31.3 0.6
CD1 A:LEU58 4.2 31.9 1.0
CD1 B:LEU21 4.3 20.3 1.0
C B:ARG175 4.3 23.9 1.0
O A:LEU58 4.3 28.0 1.0
CB B:LEU174 4.4 21.8 1.0
O B:ARG175 4.5 24.2 1.0
C5 A:F6F302 4.6 33.1 0.6
CD2 A:LEU58 4.6 30.2 1.0
CA B:LEU174 4.6 22.5 1.0
CG B:LEU21 4.7 18.5 1.0
C A:LEU58 5.0 27.7 1.0

Fluorine binding site 7 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 7 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Fluorine with other atoms in the F binding site number 7 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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:F402

b:20.8
occ:0.95
 F9 B:F6F402 0.0 20.8 0.9
C8 B:F6F402 1.3 20.7 0.9
F11 B:F6F402 2.1 21.4 0.9
O7 B:F6F402 2.1 19.1 0.9
F10 B:F6F402 2.1 20.7 0.9
O B:PHE280 3.0 14.8 1.0
C B:PHE280 3.2 14.7 1.0
CA B:PHE280 3.4 15.8 1.0
C1 B:F6F402 3.5 19.1 0.9
CD B:PRO194 3.6 11.8 1.0
CD1 B:LEU174 3.6 22.2 1.0
CB B:PHE280 3.9 16.4 1.0
CA B:GLY193 4.0 11.0 1.0
N B:GLY281 4.1 13.6 1.0
C2 B:F6F402 4.2 19.3 0.9
C6 B:F6F402 4.4 17.9 0.9
CG B:LEU174 4.6 21.6 1.0
CD1 B:LEU188 4.6 14.4 1.0
O B:HOH762 4.6 36.7 1.0
CG B:PRO194 4.6 11.9 1.0
CA B:GLY281 4.7 13.0 1.0
N B:PRO194 4.7 11.6 1.0
CD2 B:LEU174 4.7 22.2 1.0
CD1 B:PHE280 4.7 18.1 1.0
N B:PHE280 4.8 15.5 1.0
CG B:PHE280 4.8 17.4 1.0
C B:GLY193 4.9 11.3 1.0

Fluorine binding site 8 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 8 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Fluorine with other atoms in the F binding site number 8 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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:F402

b:20.7
occ:0.95
 F10 B:F6F402 0.0 20.7 0.9
C8 B:F6F402 1.3 20.7 0.9
F11 B:F6F402 2.1 21.4 0.9
F9 B:F6F402 2.1 20.8 0.9
O7 B:F6F402 2.2 19.1 0.9
C2 B:F6F402 2.9 19.3 0.9
C1 B:F6F402 2.9 19.1 0.9
OH B:TYR186 3.4 16.2 1.0
CD1 B:LEU188 3.5 14.4 1.0
CE2 B:TYR186 3.5 15.7 1.0
CD1 B:LEU174 3.8 22.2 1.0
CZ B:TYR186 3.9 15.6 1.0
CG B:LEU174 4.0 21.6 1.0
CG B:LEU188 4.0 13.8 1.0
CD2 B:LEU174 4.0 22.2 1.0
C6 B:F6F402 4.2 17.9 0.9
C3 B:F6F402 4.2 19.9 0.9
CD B:PRO194 4.6 11.8 1.0
CB B:CYS170 4.7 24.5 1.0
CD2 B:TYR186 4.7 15.2 1.0
CD2 B:LEU188 4.8 14.1 1.0
CA B:GLY193 4.9 11.0 1.0
O B:PHE280 4.9 14.8 1.0

Fluorine binding site 9 out of 9 in 7ly8

Go back to Fluorine Binding Sites List in 7ly8
Fluorine binding site 9 out of 9 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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 Fluorine with other atoms in the F binding site number 9 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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:F402

b:21.4
occ:0.95
 F11 B:F6F402 0.0 21.4 0.9
C8 B:F6F402 1.3 20.7 0.9
F9 B:F6F402 2.1 20.8 0.9
F10 B:F6F402 2.1 20.7 0.9
O7 B:F6F402 2.2 19.1 0.9
C1 B:F6F402 2.7 19.1 0.9
C2 B:F6F402 3.0 19.3 0.9
CB B:CYS170 3.5 24.5 1.0
CD1 B:PHE280 3.7 18.1 1.0
C6 B:F6F402 3.8 17.9 0.9
CD1 B:LEU174 3.9 22.2 1.0
SG B:CYS170 3.9 27.5 1.0
CB B:PHE280 4.0 16.4 1.0
CA B:PHE280 4.0 15.8 1.0
C3 B:F6F402 4.3 19.9 0.9
CG B:PHE280 4.3 17.4 1.0
O B:PHE280 4.5 14.8 1.0
CA B:CYS170 4.5 24.6 1.0
C B:PHE280 4.6 14.7 1.0
CE1 B:PHE280 4.7 18.2 1.0
OH B:TYR186 4.7 16.2 1.0
CG B:LEU174 4.7 21.6 1.0
C B:CYS170 4.8 25.8 1.0
O B:CYS170 4.8 23.4 1.0
C5 B:F6F402 4.9 19.7 0.9

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Enzyme Alpha-Site, A Single F6F Molecule at the Enzyme Beta-Site, and Sodium Ion at the Metal Coordination 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: Wed Apr 5 00:12:36 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy