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Caesium 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:

Fluorine (F) 3 atoms
Chlorine (Cl) 24 atoms

Caesium Binding Sites:

The binding sites of Caesium 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 Caesium atom.
In total 4 binding sites of Caesium 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 Caesium binding site number: 1; 2; 3; 4;

Caesium binding site 1 out of 4 in 7jll

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Caesium binding site 1 out of 4 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 Caesium with other atoms in the Cs 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:Cs308

b:37.2
occ:0.50
 O A:ALA167 3.1 23.6 1.0
O A:HOH667 3.1 47.9 1.0
O A:GLY170 3.2 23.2 1.0
O A:HIS204 3.5 21.2 1.0
O A:HOH623 3.7 55.7 1.0
N A:ALA206 3.9 18.9 1.0
O A:HOH411 4.1 18.0 0.5
C A:ALA205 4.3 20.0 1.0
C A:GLY170 4.3 21.7 1.0
C A:ALA167 4.3 25.1 1.0
CA A:ALA205 4.3 20.0 1.0
NH2 A:ARG171 4.5 24.9 1.0
CD A:ARG171 4.5 24.0 1.0
C A:HIS204 4.5 22.1 1.0
O A:SER168 4.6 23.8 1.0
CA A:ALA206 4.7 18.1 1.0
CB A:ALA206 4.9 18.0 1.0
N A:ALA205 4.9 22.1 1.0
C A:SER168 4.9 23.9 1.0
O A:ALA205 5.0 20.0 1.0

Caesium binding site 2 out of 4 in 7jll

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Caesium binding site 2 out of 4 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 Caesium with other atoms in the Cs 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
B:Cs420

b:21.6
occ:0.80
 O B:THR71 2.9 16.5 1.0
O B:THR66 2.9 19.1 1.0
O B:THR69 2.9 19.1 1.0
OG1 B:THR66 3.0 18.2 1.0
O B:HOH781 3.0 53.9 1.0
O B:HOH579 3.3 22.9 0.5
O B:HOH528 3.3 32.7 1.0
C B:THR66 3.7 18.2 1.0
CB B:THR66 3.8 17.4 1.0
O B:HOH831 3.8 27.6 1.0
C B:THR69 4.0 17.2 1.0
C B:THR71 4.0 13.8 1.0
O B:HOH579 4.2 32.0 0.5
OG1 B:THR69 4.2 13.9 1.0
N B:THR71 4.5 13.3 1.0
N B:ALA67 4.5 19.1 1.0
N B:THR69 4.5 19.8 1.0
CA B:THR66 4.5 16.8 1.0
CA B:ALA67 4.5 19.2 1.0
N B:GLY68 4.7 22.5 1.0
O B:HOH664 4.7 14.0 1.0
CA B:THR69 4.8 16.9 1.0
N B:ARG70 4.8 15.4 1.0
CA B:THR71 4.9 14.3 1.0
C B:ARG70 4.9 14.3 1.0
CA B:ARG70 4.9 16.1 1.0
N B:THR72 4.9 13.1 1.0
C B:ALA67 4.9 19.9 1.0
CG2 B:THR66 5.0 15.6 1.0

Caesium binding site 3 out of 4 in 7jll

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Caesium binding site 3 out of 4 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 Caesium with other atoms in the Cs 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
B:Cs421

b:14.6
occ:0.60
 CS B:CS421 0.0 14.6 0.6
CS B:CS421 1.9 29.4 0.4
O B:GLY232 2.9 22.8 1.0
O B:PHE306 3.0 26.4 1.0
O B:GLY268 3.1 15.2 1.0
O B:SER308 3.3 14.1 1.0
O B:LEU304 3.5 21.4 1.0
C B:GLY232 3.9 17.3 1.0
CD B:PRO270 3.9 12.8 1.0
O B:VAL231 3.9 13.3 1.0
C B:PHE306 4.0 25.1 1.0
C B:GLY268 4.1 13.7 1.0
CA B:GLY232 4.2 15.2 1.0
N B:PHE306 4.3 24.4 1.0
CG B:PRO270 4.3 12.8 1.0
CB B:PHE306 4.4 24.1 1.0
CA B:PHE306 4.5 23.8 1.0
C B:SER308 4.5 14.6 1.0
C B:LEU304 4.6 21.6 1.0
CA B:GLY268 4.6 14.1 1.0
CD B:PRO257 4.7 13.9 1.0
CG B:PRO257 4.8 14.3 1.0
C B:VAL231 4.8 13.2 1.0
N B:SER308 4.8 16.7 1.0
N B:GLY232 4.9 13.8 1.0
CD2 B:PHE306 5.0 23.9 1.0
OE1 B:GLU256 5.0 13.2 1.0
O B:HOH512 5.0 36.6 1.0

Caesium binding site 4 out of 4 in 7jll

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Caesium binding site 4 out of 4 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 Caesium with other atoms in the Cs binding site number 4 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
B:Cs421

b:29.4
occ:0.40
 CS B:CS421 0.0 29.4 0.4
CS B:CS421 1.9 14.6 0.6
O B:VAL231 3.1 13.3 1.0
O B:GLY232 3.2 22.8 1.0
O B:GLY268 3.4 15.2 1.0
OE1 B:GLU256 3.4 13.2 1.0
O B:SER308 3.5 14.1 1.0
CD B:PRO270 3.6 12.8 1.0
CG B:PRO270 3.9 12.8 1.0
C B:VAL231 4.0 13.2 1.0
C B:GLY232 4.0 17.3 1.0
CB B:VAL309 4.1 14.0 1.0
CG1 B:VAL231 4.2 12.8 1.0
CA B:GLY232 4.3 15.2 1.0
CD B:GLU256 4.4 13.6 1.0
CG2 B:VAL309 4.4 14.4 1.0
CG B:GLU256 4.5 13.9 1.0
C B:SER308 4.5 14.6 1.0
C B:GLY268 4.5 13.7 1.0
N B:GLY232 4.5 13.8 1.0
CD B:PRO257 4.6 13.9 1.0
O B:PHE306 4.6 26.4 1.0
CA B:VAL309 4.7 14.0 1.0
CB B:VAL231 4.7 12.6 1.0
CB B:GLU256 4.7 12.6 1.0
N B:PRO270 4.8 13.1 1.0
O B:LEU304 5.0 21.4 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: Tue Jul 30 21:07:42 2024

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