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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

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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

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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

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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

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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

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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

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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

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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

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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

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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: Fri Aug 2 09:07:00 2024

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