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Fluorine in PDB 4xug: Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site.

Enzymatic activity of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site.

All present enzymatic activity of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site.:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site., PDB code: 4xug was solved by E.Hilario, B.G.Caulkins, R.P.Young, D.Niks, 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) 29.43 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.883, 58.860, 67.303, 90.00, 94.67, 90.00
R / Rfree (%) 16.5 / 19.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site. (pdb code 4xug). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site., PDB code: 4xug:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4xug

Go back to Fluorine Binding Sites List in 4xug
Fluorine binding site 1 out of 3 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F300

b:20.0
occ:1.00
F9F A:F9F300 0.0 20.0 1.0
C8 A:F9F300 1.3 20.6 1.0
F10 A:F9F300 2.2 20.6 1.0
F11 A:F9F300 2.2 19.8 1.0
O7 A:F9F300 2.2 20.1 1.0
C1 A:F9F300 2.9 19.5 1.0
C6 A:F9F300 3.0 19.3 1.0
O A:HOH447 3.2 15.5 1.0
CD1 A:ILE153 3.3 26.0 1.0
CA A:ALA129 3.4 14.7 1.0
CD2 A:LEU127 3.5 16.0 1.0
O A:ALA129 3.5 17.2 1.0
CB A:ALA129 3.6 15.8 1.0
CG1 A:ILE153 3.7 24.2 1.0
C A:ALA129 3.9 15.7 1.0
C2 A:F9F300 4.1 19.3 1.0
C5 A:F9F300 4.3 19.9 1.0
O B:HOH627 4.5 15.1 1.0
N A:ALA129 4.6 14.5 1.0
O A:HOH499 4.6 27.1 1.0
CG A:LEU127 4.7 15.9 1.0
CD1 A:LEU127 4.7 16.7 1.0
O A:HOH553 4.8 35.9 1.0
O A:HOH501 4.8 20.0 1.0
O A:VAL128 5.0 12.6 1.0
CB A:ALA59 5.0 20.3 1.0
CB A:ILE153 5.0 22.7 1.0

Fluorine binding site 2 out of 3 in 4xug

Go back to Fluorine Binding Sites List in 4xug
Fluorine binding site 2 out of 3 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F300

b:20.6
occ:1.00
F10 A:F9F300 0.0 20.6 1.0
C8 A:F9F300 1.3 20.6 1.0
F9F A:F9F300 2.2 20.0 1.0
F11 A:F9F300 2.2 19.8 1.0
O7 A:F9F300 2.2 20.1 1.0
C1 A:F9F300 2.9 19.5 1.0
C6 A:F9F300 2.9 19.3 1.0
O A:HOH501 3.1 20.0 1.0
CD1 A:ILE153 3.3 26.0 1.0
O B:HOH627 3.5 15.1 1.0
CZ A:PHE212 3.7 17.3 1.0
CG1 A:ILE153 3.8 24.2 1.0
O A:HOH447 3.9 15.5 1.0
CD2 A:LEU177 4.0 21.4 1.0
CE1 A:PHE212 4.1 17.4 0.9
C2 A:F9F300 4.2 19.3 1.0
CG2 A:ILE153 4.2 22.9 1.0
C5 A:F9F300 4.3 19.9 1.0
CG A:LEU177 4.5 21.6 1.0
CD1 A:LEU177 4.6 21.4 1.0
CB A:ILE153 4.6 22.7 1.0
CE2 A:PHE212 4.7 17.1 0.9
O A:HOH543 4.9 27.6 1.0

Fluorine binding site 3 out of 3 in 4xug

Go back to Fluorine Binding Sites List in 4xug
Fluorine binding site 3 out of 3 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F300

b:19.8
occ:1.00
F11 A:F9F300 0.0 19.8 1.0
C8 A:F9F300 1.3 20.6 1.0
F9F A:F9F300 2.2 20.0 1.0
O7 A:F9F300 2.2 20.1 1.0
F10 A:F9F300 2.2 20.6 1.0
O A:HOH447 3.1 15.5 1.0
O A:HOH501 3.2 20.0 1.0
O B:HOH627 3.3 15.1 1.0
O A:ALA129 3.3 17.2 1.0
CB B:PRO18 3.5 15.4 1.0
C1 A:F9F300 3.5 19.5 1.0
CB A:ALA59 3.6 20.3 1.0
CG B:PRO18 4.0 15.2 1.0
O A:HOH543 4.0 27.6 1.0
C A:ALA129 4.2 15.7 1.0
CB A:ALA129 4.2 15.8 1.0
CA B:PRO18 4.2 14.9 1.0
C6 A:F9F300 4.2 19.3 1.0
CA A:ALA129 4.3 14.7 1.0
C2 A:F9F300 4.6 19.3 1.0
CZ A:PHE212 4.8 17.3 1.0
CD1 A:ILE153 4.8 26.0 1.0
CG1 A:ILE153 4.9 24.2 1.0
N B:GLN19 4.9 15.4 1.0
C B:PRO18 5.0 15.2 1.0

Reference:

E.Hilario, B.G.Caulkins, R.P.Young, D.Niks, M.F.Dunn, L.J.Mueller, L.Fan. Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) Inhibitor in the Alpha Site and Ammonium Ion in the Metal Coordination Site. To Be Published.
Page generated: Tue Jul 15 01:33:36 2025

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