Fluorine in PDB 7jhw: 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 and Cesium Ion at the Metal Coordination 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 and Cesium Ion at the Metal Coordination 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 and Cesium Ion at the Metal Coordination 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 and Cesium Ion at the Metal Coordination Site, PDB code: 7jhw was solved by E.Hilario, L.J.Mueller, M.F.Dunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.44 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.359, 58.4, 67.15, 90, 94.31, 90
R / Rfree (%) 17.6 / 21.7

Other elements in 7jhw:

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 and Cesium Ion at the Metal Coordination Site also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Chlorine (Cl) 12 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 and Cesium Ion at the Metal Coordination Site (pdb code 7jhw). 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 and Cesium Ion at the Metal Coordination Site, PDB code: 7jhw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7jhw

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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 and Cesium Ion at 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 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 and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:14.9
occ:1.00
 F9F A:F9F301 0.0 14.9 1.0
C8 A:F9F301 1.3 18.7 1.0
O7 A:F9F301 2.1 18.2 1.0
F11 A:F9F301 2.1 17.4 1.0
F10 A:F9F301 2.2 17.2 1.0
O A:HOH682 3.1 15.6 1.0
O A:HOH549 3.2 12.2 1.0
O B:HOH779 3.3 12.8 1.0
O A:ALA129 3.3 14.7 1.0
C1 A:F9F301 3.5 16.4 1.0
CB B:PRO18 3.5 12.7 1.0
CB A:ALA59 3.7 12.5 1.0
O A:HOH567 3.9 17.2 1.0
CB A:ALA129 4.0 14.2 1.0
CG B:PRO18 4.1 12.3 1.0
C2 A:F9F301 4.1 17.5 1.0
C A:ALA129 4.1 14.9 1.0
CA A:ALA129 4.2 13.6 1.0
CA B:PRO18 4.3 12.3 1.0
C6 A:F9F301 4.5 16.4 1.0
CZ A:PHE212 4.8 12.7 1.0
CG1 A:ILE153 4.8 17.1 1.0
N B:GLN19 5.0 13.3 1.0

Fluorine binding site 2 out of 3 in 7jhw

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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 and Cesium Ion at 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 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 and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.2
occ:1.00
 F10 A:F9F301 0.0 17.2 1.0
C8 A:F9F301 1.3 18.7 1.0
F11 A:F9F301 2.1 17.4 1.0
F9F A:F9F301 2.2 14.9 1.0
O7 A:F9F301 2.2 18.2 1.0
C1 A:F9F301 2.9 16.4 1.0
C2 A:F9F301 3.0 17.5 1.0
O A:HOH549 3.2 12.2 1.0
CA A:ALA129 3.4 13.6 1.0
CD2 A:LEU127 3.5 11.7 1.0
CD1 A:ILE153 3.5 17.7 1.0
CB A:ALA129 3.5 14.2 1.0
O A:ALA129 3.6 14.7 1.0
CG1 A:ILE153 3.6 17.1 1.0
C A:ALA129 4.0 14.9 1.0
C6 A:F9F301 4.1 16.4 1.0
C3 A:F9F301 4.2 15.4 1.0
O A:HOH533 4.3 23.0 1.0
O B:HOH779 4.4 12.8 1.0
N A:ALA129 4.5 12.9 1.0
CG A:LEU127 4.7 13.4 1.0
CD1 A:LEU127 4.8 13.8 1.0
O A:HOH682 4.8 15.6 1.0
CB A:ILE153 4.9 15.6 1.0
O A:VAL128 4.9 12.6 1.0

Fluorine binding site 3 out of 3 in 7jhw

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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 and Cesium Ion at 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 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 and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.4
occ:1.00
 F11 A:F9F301 0.0 17.4 1.0
C8 A:F9F301 1.3 18.7 1.0
F9F A:F9F301 2.1 14.9 1.0
F10 A:F9F301 2.1 17.2 1.0
O7 A:F9F301 2.3 18.2 1.0
C1 A:F9F301 2.9 16.4 1.0
C2 A:F9F301 3.0 17.5 1.0
O A:HOH682 3.1 15.6 1.0
O B:HOH779 3.5 12.8 1.0
CD1 A:ILE153 3.6 17.7 1.0
CG1 A:ILE153 3.8 17.1 1.0
CD2 A:LEU177 3.9 16.4 1.0
CZ A:PHE212 3.9 12.7 1.0
O A:HOH549 3.9 12.2 1.0
CE1 A:PHE212 4.1 13.6 1.0
CG2 A:ILE153 4.2 17.2 1.0
C6 A:F9F301 4.2 16.4 1.0
C3 A:F9F301 4.3 15.4 1.0
CG A:LEU177 4.4 20.6 1.0
CD1 A:LEU177 4.4 18.6 1.0
CB A:ILE153 4.7 15.6 1.0
CE2 A:PHE212 4.8 13.5 1.0
O A:HOH567 4.9 17.2 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 and Cesium Ion at the Metal Coordination Site. To Be Published.
Page generated: Fri Aug 2 07:49:00 2024

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