Fluorine in PDB 7jll: The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site

Enzymatic activity of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site

All present enzymatic activity of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site:
4.2.1.20;

Protein crystallography data

The structure of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site, PDB code: 7jll 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) 38.88 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.41, 58.57, 67.19, 90, 94.36, 90
R / Rfree (%) 18.5 / 21.5

Other elements in 7jll:

The structure of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Chlorine (Cl) 24 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site (pdb code 7jll). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site, PDB code: 7jll:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7jll

Go back to Fluorine Binding Sites List in 7jll
Fluorine binding site 1 out of 3 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


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 Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:17.3
occ:1.00
 F9F A:F9F307 0.0 17.3 1.0
C8 A:F9F307 1.3 18.1 1.0
F10 A:F9F307 2.1 16.7 1.0
F11 A:F9F307 2.1 18.7 1.0
O7 A:F9F307 2.1 17.3 1.0
O B:HOH697 3.1 15.4 1.0
O A:HOH648 3.2 16.1 1.0
O A:ALA129 3.3 14.8 1.0
O B:HOH676 3.3 13.0 1.0
C1 A:F9F307 3.5 15.7 1.0
CB B:PRO18 3.5 13.9 1.0
CB A:ALA59 3.8 18.2 1.0
O A:HOH527 4.0 19.4 1.0
CB A:ALA129 4.0 13.7 1.0
CG B:PRO18 4.1 14.3 1.0
C A:ALA129 4.1 14.6 1.0
CA A:ALA129 4.2 12.8 1.0
CA B:PRO18 4.2 13.7 1.0
C2 A:F9F307 4.2 16.3 1.0
C6 A:F9F307 4.5 16.5 1.0
CG1 A:ILE153 4.8 19.5 1.0
N B:GLN19 4.9 13.7 1.0
CZ A:PHE212 4.9 17.4 1.0
CD1 A:ILE153 4.9 21.1 1.0

Fluorine binding site 2 out of 3 in 7jll

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Fluorine binding site 2 out of 3 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


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 Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:16.7
occ:1.00
 F10 A:F9F307 0.0 16.7 1.0
C8 A:F9F307 1.3 18.1 1.0
F9F A:F9F307 2.1 17.3 1.0
F11 A:F9F307 2.1 18.7 1.0
O7 A:F9F307 2.2 17.3 1.0
C1 A:F9F307 2.9 15.7 1.0
C2 A:F9F307 3.0 16.3 1.0
O B:HOH697 3.2 15.4 1.0
CA A:ALA129 3.4 12.8 1.0
CD2 A:LEU127 3.5 14.1 1.0
CB A:ALA129 3.5 13.7 1.0
CD1 A:ILE153 3.5 21.1 1.0
O A:ALA129 3.6 14.8 1.0
CG1 A:ILE153 3.7 19.5 1.0
C A:ALA129 4.0 14.6 1.0
C6 A:F9F307 4.1 16.5 1.0
C3 A:F9F307 4.3 16.2 1.0
O A:HOH461 4.3 19.2 1.0
O B:HOH676 4.5 13.0 1.0
N A:ALA129 4.5 12.9 1.0
CG A:LEU127 4.7 14.4 1.0
CD1 A:LEU127 4.8 15.2 1.0
O A:HOH648 4.8 16.1 1.0
O A:VAL128 5.0 13.5 1.0
CB A:ALA59 5.0 18.2 1.0

Fluorine binding site 3 out of 3 in 7jll

Go back to Fluorine Binding Sites List in 7jll
Fluorine binding site 3 out of 3 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site


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 Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:18.7
occ:1.00
 F11 A:F9F307 0.0 18.7 1.0
C8 A:F9F307 1.3 18.1 1.0
F10 A:F9F307 2.1 16.7 1.0
F9F A:F9F307 2.1 17.3 1.0
O7 A:F9F307 2.2 17.3 1.0
C1 A:F9F307 2.9 15.7 1.0
C2 A:F9F307 3.0 16.3 1.0
O A:HOH648 3.1 16.1 1.0
CD1 A:ILE153 3.4 21.1 1.0
O B:HOH676 3.5 13.0 1.0
CG1 A:ILE153 3.8 19.5 1.0
CZ A:PHE212 3.9 17.4 1.0
O B:HOH697 3.9 15.4 1.0
CE1 A:PHE212 4.1 17.2 1.0
C6 A:F9F307 4.2 16.5 1.0
CD2 A:LEU177 4.2 21.1 1.0
C3 A:F9F307 4.3 16.2 1.0
CG2 A:ILE153 4.3 17.0 1.0
CG A:LEU177 4.6 22.2 1.0
CB A:ILE153 4.7 17.1 1.0
CD1 A:LEU177 4.7 21.6 1.0
CE2 A:PHE212 4.8 17.6 1.0
O A:HOH527 4.9 19.4 1.0

Reference:

E.Hilario, L.J.Mueller, M.F.Dunn. The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site and L-Tryptophan at the Enzyme Beta-Site. To Be Published.
Page generated: Sat Aug 21 13:47:56 2021

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