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Fluorine in PDB 4zqc: Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.

Enzymatic activity of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.

All present enzymatic activity of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.:
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution., PDB code: 4zqc was solved by E.Hilario, B.G.Caulkins, R.P.Young, M.F.Dunn, L.J.Mueller, L.Fan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.31 / 1.54
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.529, 58.630, 67.220, 90.00, 94.92, 90.00
R / Rfree (%) 13.6 / 18.7

Other elements in 4zqc:

The structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. (pdb code 4zqc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution., PDB code: 4zqc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 4zqc

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Fluorine binding site 1 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:20.5
occ:1.00
 F9 A:F6F301 0.0 20.5 1.0
C8 A:F6F301 1.3 19.4 1.0
F10 A:F6F301 2.2 21.0 1.0
F11 A:F6F301 2.2 26.9 1.0
O7 A:F6F301 2.2 19.5 1.0
O A:ALA129 3.1 11.4 1.0
CB A:ALA59 3.2 20.2 1.0
CB B:PRO18 3.4 12.2 1.0
O A:HOH541 3.5 13.3 1.0
C1 A:F6F301 3.5 17.0 1.0
CB A:ALA129 3.7 11.8 1.0
CG B:PRO18 3.7 12.1 1.0
O B:HOH801 3.7 20.6 1.0
C A:ALA129 3.8 10.4 1.0
CA A:ALA129 3.8 9.8 1.0
O A:HOH675 3.9 37.9 1.0
C2 A:F6F302 3.9 27.8 0.8
C3 A:F6F302 4.0 30.0 0.8
CA B:PRO18 4.2 10.9 1.0
C2 A:F6F301 4.3 16.8 1.0
C6 A:F6F301 4.4 16.0 1.0
CA A:ALA59 4.6 15.4 1.0
CG1 A:ILE153 4.8 20.1 1.0
N A:ASP130 5.0 10.1 1.0
O14 A:F6F302 5.0 38.3 0.8

Fluorine binding site 2 out of 9 in 4zqc

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Fluorine binding site 2 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:21.0
occ:1.00
 F10 A:F6F301 0.0 21.0 1.0
C8 A:F6F301 1.3 19.4 1.0
F9 A:F6F301 2.2 20.5 1.0
F11 A:F6F301 2.2 26.9 1.0
O7 A:F6F301 2.2 19.5 1.0
C1 A:F6F301 2.9 17.0 1.0
C2 A:F6F301 3.0 16.8 1.0
O A:HOH541 3.3 13.3 1.0
CG1 A:ILE153 3.3 20.1 1.0
CA A:ALA129 3.5 9.8 1.0
CD2 A:LEU127 3.5 14.2 1.0
O A:ALA129 3.6 11.4 1.0
CD1 A:ILE153 3.7 21.6 1.0
CB A:ALA129 3.7 11.8 1.0
C A:ALA129 4.0 10.4 1.0
C6 A:F6F301 4.3 16.0 1.0
O B:HOH801 4.3 20.6 1.0
C3 A:F6F301 4.3 13.4 1.0
O A:HOH594 4.6 16.5 1.0
O A:HOH675 4.6 37.9 1.0
N A:ALA129 4.6 10.3 1.0
CD1 A:LEU127 4.6 16.5 1.0
CB A:ILE153 4.7 16.4 1.0
CG A:LEU127 4.7 12.1 1.0
CD1 A:LEU100 4.8 14.7 1.0
CB A:ALA59 4.9 20.2 1.0

Fluorine binding site 3 out of 9 in 4zqc

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Fluorine binding site 3 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:26.9
occ:1.00
 F11 A:F6F301 0.0 26.9 1.0
C8 A:F6F301 1.3 19.4 1.0
F9 A:F6F301 2.2 20.5 1.0
F10 A:F6F301 2.2 21.0 1.0
O7 A:F6F301 2.2 19.5 1.0
C1 A:F6F301 2.7 17.0 1.0
O A:HOH675 2.7 37.9 1.0
C2 A:F6F301 3.1 16.8 1.0
CZ A:PHE212 3.5 28.3 1.0
O B:HOH801 3.6 20.6 1.0
C6 A:F6F301 3.6 16.0 1.0
C3 A:F6F302 3.7 30.0 0.8
CD1 A:ILE153 3.7 21.6 1.0
CG1 A:ILE153 3.8 20.1 1.0
O14 A:F6F302 3.8 38.3 0.8
C3 A:F6F301 4.2 13.4 1.0
C2 A:F6F302 4.2 27.8 0.8
O A:HOH541 4.2 13.3 1.0
CE1 A:PHE212 4.3 24.4 1.0
CE2 A:PHE212 4.4 27.8 1.0
CB A:ALA59 4.4 20.2 1.0
C5 A:F6F301 4.6 14.5 1.0
C12 A:F6F302 4.7 30.4 0.8
C4 A:F6F302 4.8 31.1 0.8
CB A:ILE153 4.9 16.4 1.0
C4 A:F6F301 4.9 13.6 1.0
CG2 A:ILE153 4.9 20.2 1.0
CB B:PRO18 4.9 12.2 1.0
O A:ALA129 5.0 11.4 1.0

Fluorine binding site 4 out of 9 in 4zqc

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Fluorine binding site 4 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:26.3
occ:0.80
 F9 A:F6F302 0.0 26.3 0.8
C8 A:F6F302 1.3 26.0 0.8
F11 A:F6F302 2.1 37.2 0.8
F10 A:F6F302 2.1 33.3 0.8
O7 A:F6F302 2.3 32.6 0.8
C1 A:F6F302 2.7 30.8 0.8
C2 A:F6F302 3.2 27.8 0.8
CG A:LEU58 3.4 19.4 1.0
CG B:PRO18 3.5 12.1 1.0
O A:LEU58 3.5 18.6 1.0
C6 A:F6F302 3.5 29.0 0.8
CA A:ALA59 3.6 15.4 1.0
CD2 A:LEU58 3.7 22.3 1.0
C A:LEU58 3.8 16.5 1.0
N A:ALA59 3.9 15.5 1.0
CB A:ALA59 3.9 20.2 1.0
CD1 A:LEU58 4.1 23.7 1.0
CD B:PRO18 4.1 12.1 1.0
C3 A:F6F302 4.2 30.0 0.8
CB B:PRO18 4.2 12.2 1.0
CB A:LEU58 4.4 19.2 1.0
C5 A:F6F302 4.5 32.8 0.8
CA A:LEU58 4.7 17.6 1.0
C A:ALA59 4.8 16.3 1.0
CG B:ARG175 4.8 21.3 1.0
C4 A:F6F302 4.8 31.1 0.8
CD1 B:LEU21 5.0 17.6 1.0

Fluorine binding site 5 out of 9 in 4zqc

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Fluorine binding site 5 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:33.3
occ:0.80
 F10 A:F6F302 0.0 33.3 0.8
C8 A:F6F302 1.3 26.0 0.8
F11 A:F6F302 2.1 37.2 0.8
F9 A:F6F302 2.1 26.3 0.8
O7 A:F6F302 2.2 32.6 0.8
CD1 B:LEU21 2.9 17.6 1.0
CG B:LEU21 3.3 15.5 1.0
C1 A:F6F302 3.4 30.8 0.8
CG B:PRO18 3.5 12.1 1.0
CD B:PRO18 3.5 12.1 1.0
CB B:PRO18 3.8 12.2 1.0
C2 A:F6F302 4.0 27.8 0.8
CD2 A:LEU58 4.1 22.3 1.0
CB B:SER178 4.2 19.1 1.0
CB B:LEU21 4.2 13.2 1.0
CD2 B:LEU21 4.3 17.1 1.0
C6 A:F6F302 4.4 29.0 0.8
CG A:LEU58 4.5 19.4 1.0
CG2 B:ILE20 4.5 18.9 1.0
N B:PRO18 4.5 10.8 1.0
O B:LEU174 4.7 16.9 1.0
OG B:SER178 4.7 18.9 1.0
CA B:PRO18 4.8 10.9 1.0
C B:LEU174 5.0 15.8 1.0
CB B:LEU174 5.0 19.0 1.0

Fluorine binding site 6 out of 9 in 4zqc

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Fluorine binding site 6 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:37.2
occ:0.80
 F11 A:F6F302 0.0 37.2 0.8
C8 A:F6F302 1.3 26.0 0.8
F9 A:F6F302 2.1 26.3 0.8
F10 A:F6F302 2.1 33.3 0.8
O7 A:F6F302 2.2 32.6 0.8
C1 A:F6F302 3.0 30.8 0.8
C6 A:F6F302 3.3 29.0 0.8
CA B:ARG175 3.5 17.1 1.0
O B:LEU174 3.5 16.9 1.0
OG B:SER178 3.6 18.9 1.0
N B:ARG175 3.6 15.5 1.0
CB B:SER178 3.6 19.1 1.0
C B:LEU174 3.7 15.8 1.0
CG B:ARG175 4.1 21.3 1.0
C2 A:F6F302 4.1 27.8 0.8
CD1 B:LEU21 4.3 17.6 1.0
CB B:ARG175 4.3 20.0 1.0
CG A:LEU58 4.4 19.4 1.0
CB B:LEU174 4.4 19.0 1.0
CD1 A:LEU58 4.4 23.7 1.0
O A:LEU58 4.5 18.6 1.0
C B:ARG175 4.5 17.9 1.0
O B:ARG175 4.5 18.5 1.0
CG B:LEU21 4.6 15.5 1.0
C5 A:F6F302 4.6 32.8 0.8
CD2 A:LEU58 4.7 22.3 1.0
CA B:LEU174 4.7 16.9 1.0
CA B:SER178 4.9 16.9 1.0

Fluorine binding site 7 out of 9 in 4zqc

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Fluorine binding site 7 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:21.4
occ:0.80
 F9 B:F6F402 0.0 21.4 0.8
C8 B:F6F402 1.3 17.8 0.8
F11 B:F6F402 2.1 19.8 0.8
F10 B:F6F402 2.2 21.6 0.8
O7 B:F6F402 2.2 17.6 0.8
C1 B:F6F402 2.9 17.6 0.8
C2 B:F6F402 3.0 19.8 0.8
OH B:TYR186 3.3 17.1 1.0
CE2 B:TYR186 3.4 14.0 1.0
CD1 B:LEU188 3.5 13.8 1.0
CD1 B:LEU174 3.7 22.1 1.0
CD2 B:LEU174 3.8 22.8 1.0
CZ B:TYR186 3.8 14.8 1.0
CG B:LEU188 3.9 13.0 1.0
CG B:LEU174 3.9 20.2 1.0
C6 B:F6F402 4.2 17.1 0.8
C3 B:F6F402 4.3 17.3 0.8
CD B:PRO194 4.5 11.1 1.0
CD2 B:TYR186 4.6 13.8 1.0
CD2 B:LEU188 4.8 14.2 1.0
CB B:CYS170 4.9 22.5 1.0
O B:PHE280 4.9 13.2 1.0
CA B:GLY193 4.9 10.7 1.0

Fluorine binding site 8 out of 9 in 4zqc

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Fluorine binding site 8 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:21.6
occ:0.80
 F10 B:F6F402 0.0 21.6 0.8
C8 B:F6F402 1.3 17.8 0.8
F9 B:F6F402 2.2 21.4 0.8
F11 B:F6F402 2.2 19.8 0.8
O7 B:F6F402 2.2 17.6 0.8
O B:PHE280 3.0 13.2 1.0
C B:PHE280 3.3 12.4 1.0
C1 B:F6F402 3.5 17.6 0.8
CA B:PHE280 3.5 12.1 1.0
CD1 B:LEU174 3.6 22.1 1.0
CD B:PRO194 3.7 11.1 1.0
CB B:PHE280 4.0 13.3 1.0
N B:GLY281 4.1 11.9 1.0
CA B:GLY193 4.1 10.7 1.0
C2 B:F6F402 4.2 19.8 0.8
C6 B:F6F402 4.5 17.1 0.8
CG B:LEU174 4.5 20.2 1.0
CD2 B:LEU174 4.5 22.8 1.0
CG B:PRO194 4.6 11.3 1.0
CD1 B:LEU188 4.6 13.8 1.0
N B:PRO194 4.7 10.2 1.0
CA B:GLY281 4.7 11.7 1.0
O B:HOH781 4.7 32.3 1.0
CD1 B:PHE280 4.8 16.4 1.0
N B:PHE280 4.9 12.9 1.0
C B:GLY193 4.9 10.4 1.0
CG B:PHE280 4.9 14.8 1.0

Fluorine binding site 9 out of 9 in 4zqc

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Fluorine binding site 9 out of 9 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Tryptophan Synthase From Salmonella Typhimurium in Complex with Two Molecules of N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor in the Alpha-Site and A Single F6F Molecule in the Beta-Site at 1.54 Angstrom Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:19.8
occ:0.80
 F11 B:F6F402 0.0 19.8 0.8
C8 B:F6F402 1.3 17.8 0.8
F9 B:F6F402 2.1 21.4 0.8
F10 B:F6F402 2.2 21.6 0.8
O7 B:F6F402 2.2 17.6 0.8
C1 B:F6F402 2.8 17.6 0.8
C2 B:F6F402 3.0 19.8 0.8
CB B:CYS170 3.5 22.5 1.0
CD1 B:LEU174 3.7 22.1 1.0
CD1 B:PHE280 3.8 16.4 1.0
C6 B:F6F402 3.9 17.1 0.8
SG B:CYS170 4.1 26.3 1.0
CA B:PHE280 4.1 12.1 1.0
CB B:PHE280 4.2 13.3 1.0
C3 B:F6F402 4.2 17.3 0.8
CG B:PHE280 4.5 14.8 1.0
OH B:TYR186 4.5 17.1 1.0
O B:PHE280 4.5 13.2 1.0
CG B:LEU174 4.5 20.2 1.0
CA B:CYS170 4.5 21.5 1.0
C B:PHE280 4.6 12.4 1.0
O B:CYS170 4.7 20.0 1.0
C B:CYS170 4.7 22.1 1.0
CE1 B:PHE280 4.7 18.0 1.0
C5 B:F6F402 4.9 16.4 0.8

Reference:

E.Hilario, B.G.Caulkins, Y.M.Huang, W.You, C.E.Chang, L.J.Mueller, M.F.Dunn, L.Fan. Visualizing the Tunnel in Tryptophan Synthase with Crystallography: Insights Into A Selective Filter For Accommodating Indole and Rejecting Water. Biochim.Biophys.Acta V.1864 268 2016.
ISSN: ISSN 0006-3002
PubMed: 26708480
DOI: 10.1016/J.BBAPAP.2015.12.006
Page generated: Thu Aug 1 07:25:16 2024

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