Fluorine in PDB 7ku9: The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution

Enzymatic activity of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution

All present enzymatic activity of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution:
4.2.1.20;

Protein crystallography data

The structure of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution, PDB code: 7ku9 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) 36.79 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.259, 58.9, 67.23, 90, 94.82, 90
R / Rfree (%) 13.6 / 17.7

Other elements in 7ku9:

The structure of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution also contains other interesting chemical elements:

Sodium (Na) 1 atom
Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution (pdb code 7ku9). 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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution, PDB code: 7ku9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:29.9
occ:0.90
 F9 A:F6F301 0.0 29.9 0.9
C8 A:F6F301 1.3 25.4 0.9
F10 A:F6F301 2.1 26.7 0.9
F11 A:F6F301 2.1 31.4 0.9
O7 A:F6F301 2.2 26.0 0.9
C6 A:F6F301 2.9 22.9 0.9
C1 A:F6F301 2.9 21.8 0.9
O A:HOH558 3.3 15.0 1.0
CG1 A:ILE153 3.3 20.7 1.0
CD2 A:LEU127 3.5 13.3 1.0
CA A:ALA129 3.5 10.8 1.0
O A:ALA129 3.6 12.6 1.0
CB A:ALA129 3.8 12.8 1.0
CD1 A:ILE153 3.8 23.6 1.0
C A:ALA129 4.1 10.7 1.0
C5 A:F6F301 4.2 19.5 0.9
C2 A:F6F301 4.3 21.9 0.9
O B:HOH1396 4.5 17.9 1.0
O A:HOH596 4.5 16.5 1.0
CB A:ILE153 4.5 15.8 1.0
CD1 A:LEU127 4.6 14.9 1.0
CG A:LEU127 4.7 12.9 1.0
N A:ALA129 4.7 10.2 1.0
O A:HOH739 4.8 37.0 1.0
CD2 A:LEU100 4.8 14.4 0.5
CB A:ALA59 4.9 22.6 1.0
CD1 A:LEU100 4.9 13.6 0.5

Fluorine binding site 2 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:26.7
occ:0.90
 F10 A:F6F301 0.0 26.7 0.9
C8 A:F6F301 1.3 25.4 0.9
F9 A:F6F301 2.1 29.9 0.9
F11 A:F6F301 2.1 31.4 0.9
O7 A:F6F301 2.2 26.0 0.9
O A:ALA129 3.0 12.6 1.0
O A:HOH558 3.3 15.0 1.0
CB A:ALA59 3.3 22.6 1.0
CB B:PRO18 3.3 12.0 1.0
C1 A:F6F301 3.5 21.8 0.9
CB A:ALA129 3.7 12.8 1.0
O B:HOH1396 3.7 17.9 1.0
C A:ALA129 3.8 10.7 1.0
CG B:PRO18 3.8 13.3 1.0
CA A:ALA129 3.8 10.8 1.0
O A:HOH739 3.9 37.0 1.0
CA B:PRO18 4.2 10.8 1.0
C6 A:F6F301 4.2 22.9 0.9
C6 A:F6F309 4.4 35.2 0.7
C2 A:F6F301 4.5 21.9 0.9
CA A:ALA59 4.7 20.4 1.0
CG1 A:ILE153 4.8 20.7 1.0
N A:ASP130 5.0 10.5 1.0
C5 A:F6F309 5.0 41.8 0.7

Fluorine binding site 3 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:31.4
occ:0.90
 F11 A:F6F301 0.0 31.4 0.9
C8 A:F6F301 1.3 25.4 0.9
F10 A:F6F301 2.1 26.7 0.9
F9 A:F6F301 2.1 29.9 0.9
O7 A:F6F301 2.2 26.0 0.9
C1 A:F6F301 2.7 21.8 0.9
O A:HOH739 2.9 37.0 1.0
C6 A:F6F301 3.0 22.9 0.9
CZ A:PHE212 3.5 35.8 1.0
C2 A:F6F301 3.7 21.9 0.9
O B:HOH1396 3.7 17.9 1.0
CG1 A:ILE153 3.8 20.7 1.0
CD1 A:ILE153 3.9 23.6 1.0
C5 A:F6F301 4.1 19.5 0.9
O A:HOH558 4.2 15.0 1.0
CE1 A:PHE212 4.2 32.5 1.0
C6 A:F6F309 4.3 35.2 0.7
CE2 A:PHE212 4.4 37.5 1.0
C5 A:F6F309 4.4 41.8 0.7
CB A:ALA59 4.4 22.6 1.0
C3 A:F6F301 4.7 20.1 0.9
CB A:ILE153 4.8 15.8 1.0
CG2 A:ILE153 4.9 17.6 1.0
C4 A:F6F301 4.9 19.7 0.9
CB B:PRO18 4.9 12.0 1.0
O A:ALA129 4.9 12.6 1.0

Fluorine binding site 4 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution


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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F309

b:42.8
occ:0.70
 F9 A:F6F309 0.0 42.8 0.7
C8 A:F6F309 1.3 40.9 0.7
F10 A:F6F309 2.1 44.0 0.7
F11 A:F6F309 2.1 42.9 0.7
O7 A:F6F309 2.2 39.5 0.7
C1 A:F6F309 2.8 40.0 0.7
O A:LEU58 3.1 26.1 1.0
CA A:ALA59 3.2 20.4 1.0
CG A:LEU58 3.2 23.8 1.0
C2 A:F6F309 3.4 41.8 0.7
C A:LEU58 3.4 20.5 1.0
CG B:PRO18 3.5 13.3 1.0
N A:ALA59 3.5 20.3 1.0
C6 A:F6F309 3.6 35.2 0.7
CB A:ALA59 3.7 22.6 1.0
CD2 A:LEU58 3.7 29.4 1.0
CD1 A:LEU58 4.0 30.5 1.0
CB A:LEU58 4.1 24.3 1.0
CD B:PRO18 4.2 11.6 1.0
CB B:PRO18 4.3 12.0 1.0
CA A:LEU58 4.4 21.1 1.0
C A:ALA59 4.4 20.2 1.0
C3 A:F6F309 4.5 47.2 0.7
C5 A:F6F309 4.6 41.8 0.7
CG B:ARG175 4.7 24.9 1.0
O A:ALA59 4.9 24.7 1.0
O A:HOH547 4.9 61.2 1.0

Fluorine binding site 5 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution


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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F309

b:44.0
occ:0.70
 F10 A:F6F309 0.0 44.0 0.7
C8 A:F6F309 1.3 40.9 0.7
F9 A:F6F309 2.1 42.8 0.7
F11 A:F6F309 2.1 42.9 0.7
O7 A:F6F309 2.2 39.5 0.7
C2 A:F6F309 2.8 41.8 0.7
C1 A:F6F309 2.8 40.0 0.7
CA B:ARG175 3.4 20.1 1.0
O B:LEU174 3.6 20.0 1.0
N B:ARG175 3.6 20.3 1.0
OG B:SER178 3.7 21.4 1.0
C B:LEU174 3.8 19.6 1.0
CB B:SER178 3.8 19.7 1.0
CG B:ARG175 3.9 24.9 1.0
C3 A:F6F309 4.0 47.2 0.7
O A:LEU58 4.1 26.1 1.0
CB B:ARG175 4.1 21.3 1.0
C6 A:F6F309 4.1 35.2 0.7
CG A:LEU58 4.3 23.8 1.0
CD1 A:LEU58 4.3 30.5 1.0
CD1 B:LEU21 4.3 19.0 1.0
C B:ARG175 4.4 19.3 1.0
O B:ARG175 4.5 20.7 1.0
CB B:LEU174 4.5 20.6 1.0
CD2 A:LEU58 4.8 29.4 1.0
CA B:LEU174 4.8 19.6 1.0
C A:LEU58 4.8 20.5 1.0
CG B:LEU21 4.8 15.9 1.0
CA A:ALA59 4.9 20.4 1.0
CG B:PRO18 5.0 13.3 1.0

Fluorine binding site 6 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution


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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F309

b:42.9
occ:0.70
 F11 A:F6F309 0.0 42.9 0.7
C8 A:F6F309 1.3 40.9 0.7
F10 A:F6F309 2.1 44.0 0.7
F9 A:F6F309 2.1 42.8 0.7
O7 A:F6F309 2.2 39.5 0.7
CD1 B:LEU21 2.9 19.0 1.0
CG B:PRO18 3.3 13.3 1.0
CD B:PRO18 3.5 11.6 1.0
C1 A:F6F309 3.5 40.0 0.7
CG B:LEU21 3.6 15.9 1.0
CD2 A:LEU58 3.8 29.4 1.0
CB B:PRO18 3.9 12.0 1.0
CG A:LEU58 4.0 23.8 1.0
C2 A:F6F309 4.2 41.8 0.7
CB B:SER178 4.4 19.7 1.0
C6 A:F6F309 4.5 35.2 0.7
O B:LEU174 4.5 20.0 1.0
CD1 A:LEU58 4.5 30.5 1.0
CB B:LEU21 4.6 13.8 1.0
N B:PRO18 4.6 10.5 1.0
CD2 B:LEU21 4.7 17.2 1.0
CB B:LEU174 4.7 20.6 1.0
CG2 B:ILE20 4.8 16.2 1.0
C B:LEU174 4.8 19.6 1.0
OG B:SER178 4.9 21.4 1.0
CA B:PRO18 5.0 10.8 1.0

Fluorine binding site 7 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution


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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:26.4
occ:0.90
 F9 B:F6F1003 0.0 26.4 0.9
C8 B:F6F1003 1.3 24.8 0.9
F10 B:F6F1003 2.1 27.3 0.9
F11 B:F6F1003 2.1 27.5 0.9
O7 B:F6F1003 2.2 23.9 0.9
O B:PHE280 3.0 12.7 1.0
C B:PHE280 3.3 11.3 1.0
C1 B:F6F1003 3.5 23.5 0.9
CA B:PHE280 3.5 12.3 1.0
CD1 B:LEU174 3.6 23.1 1.0
CD B:PRO194 3.7 10.2 1.0
CB B:PHE280 3.9 14.4 1.0
N B:GLY281 4.1 11.2 1.0
CA B:GLY193 4.1 9.7 1.0
C2 B:F6F1003 4.2 26.3 0.9
O B:HOH1429 4.4 55.4 1.0
C6 B:F6F1003 4.5 23.0 0.9
CD1 B:LEU188 4.6 13.0 1.0
CG B:LEU174 4.6 22.4 1.0
CD2 B:LEU174 4.6 22.1 1.0
CA B:GLY281 4.6 11.5 1.0
CG B:PRO194 4.7 10.5 1.0
N B:PRO194 4.7 9.7 1.0
CD1 B:PHE280 4.8 16.8 1.0
N B:PHE280 4.9 11.9 1.0
CG B:PHE280 4.9 14.9 1.0
C B:GLY193 5.0 9.4 1.0

Fluorine binding site 8 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution


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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:27.3
occ:0.90
 F10 B:F6F1003 0.0 27.3 0.9
C8 B:F6F1003 1.3 24.8 0.9
F9 B:F6F1003 2.1 26.4 0.9
F11 B:F6F1003 2.1 27.5 0.9
O7 B:F6F1003 2.2 23.9 0.9
C1 B:F6F1003 2.9 23.5 0.9
C2 B:F6F1003 2.9 26.3 0.9
OH B:TYR186 3.3 17.1 1.0
CD1 B:LEU188 3.4 13.0 1.0
CE2 B:TYR186 3.5 15.1 1.0
CD1 B:LEU174 3.7 23.1 1.0
CZ B:TYR186 3.9 14.2 1.0
CD2 B:LEU174 3.9 22.1 1.0
CG B:LEU174 4.0 22.4 1.0
CG B:LEU188 4.0 12.6 1.0
C6 B:F6F1003 4.2 23.0 0.9
C3 B:F6F1003 4.3 24.5 0.9
CD B:PRO194 4.6 10.2 1.0
CD2 B:TYR186 4.7 13.2 1.0
CB B:CYS170 4.7 21.6 1.0
CD2 B:LEU188 4.8 13.6 1.0
O B:PHE280 4.9 12.7 1.0
CA B:GLY193 5.0 9.7 1.0

Fluorine binding site 9 out of 9 in 7ku9

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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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution


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 with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:27.5
occ:0.90
 F11 B:F6F1003 0.0 27.5 0.9
C8 B:F6F1003 1.3 24.8 0.9
F10 B:F6F1003 2.1 27.3 0.9
F9 B:F6F1003 2.1 26.4 0.9
O7 B:F6F1003 2.2 23.9 0.9
C1 B:F6F1003 2.8 23.5 0.9
C2 B:F6F1003 3.0 26.3 0.9
CB B:CYS170 3.5 21.6 1.0
CD1 B:PHE280 3.7 16.8 1.0
CD1 B:LEU174 3.8 23.1 1.0
C6 B:F6F1003 3.9 23.0 0.9
SG B:CYS170 4.0 25.8 1.0
CB B:PHE280 4.0 14.4 1.0
CA B:PHE280 4.0 12.3 1.0
O B:HOH1205 4.2 40.4 1.0
C3 B:F6F1003 4.2 24.5 0.9
CG B:PHE280 4.3 14.9 1.0
O B:PHE280 4.5 12.7 1.0
OH B:TYR186 4.5 17.1 1.0
C B:PHE280 4.6 11.3 1.0
CA B:CYS170 4.6 22.7 1.0
CG B:LEU174 4.6 22.4 1.0
CE1 B:PHE280 4.6 20.2 1.0
O B:CYS170 4.8 23.7 1.0
C B:CYS170 4.8 23.2 1.0
O B:HOH1429 4.9 55.4 1.0
C5 B:F6F1003 4.9 23.8 0.9

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase with Sodium Ion at the Metal Coordination Site, Two Molecules of F6F Inhibitor at the Enzyme Alpha-Site and Another F6F Molecule at the Enzyme Beta-Site at 1.40 Angstrom Resolution. To Be Published.
Page generated: Fri Aug 2 08:30:28 2024

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