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Caesium 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:

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

Caesium binding site 1 out of 4 in 7jhw

Go back to Caesium Binding Sites List in 7jhw
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 and Cesium Ion at the Metal Coordination 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 and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs415

b:17.5
occ:0.45
 CS B:CS415 0.0 17.5 0.5
CS B:CS415 1.5 48.3 0.3
O B:HOH750 2.6 24.3 1.0
O B:GLY232 2.8 14.9 1.0
O B:VAL231 3.2 12.1 1.0
CS B:CS415 3.2 26.1 0.2
OE1 B:GLU256 3.4 11.9 1.0
O B:GLY268 3.4 11.8 1.0
O B:SER308 3.5 12.9 1.0
CD B:PRO270 3.7 9.9 1.0
C B:GLY232 3.7 11.3 1.0
CG B:PRO270 3.9 10.0 1.0
CA B:GLY232 4.0 10.7 1.0
O B:HOH708 4.0 19.6 1.0
C B:VAL231 4.0 10.9 1.0
CB B:VAL309 4.2 13.4 1.0
CD B:GLU256 4.3 11.5 1.0
CG1 B:VAL231 4.3 11.5 1.0
CG B:GLU256 4.4 12.0 1.0
CG2 B:VAL309 4.4 13.0 1.0
N B:GLY232 4.4 11.6 1.0
C B:SER308 4.5 14.4 1.0
C B:GLY268 4.5 12.9 1.0
CA B:VAL309 4.7 12.9 1.0
CB B:GLU256 4.8 11.8 1.0
N B:PRO270 4.8 9.9 1.0
N B:GLY233 4.8 11.9 1.0
CD B:PRO257 4.9 13.5 1.0
O B:PHE306 4.9 13.2 1.0
CB B:VAL231 4.9 11.1 1.0
CA B:ALA269 5.0 10.4 1.0

Caesium binding site 2 out of 4 in 7jhw

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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 and Cesium Ion at the Metal Coordination 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 and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs415

b:26.1
occ:0.20
 CS B:CS415 0.0 26.1 0.2
CS B:CS415 2.3 48.3 0.3
O B:PHE306 2.6 13.2 1.0
OG B:SER297 3.0 18.6 1.0
CS B:CS415 3.2 17.5 0.5
CD B:PRO270 3.3 9.9 1.0
O B:HOH708 3.4 19.6 1.0
O B:GLY268 3.4 11.8 1.0
O B:HOH750 3.4 24.3 1.0
CG B:PRO270 3.5 10.0 1.0
O B:SER308 3.5 12.9 1.0
CB B:SER297 3.5 16.8 1.0
C B:PHE306 3.7 14.0 1.0
N B:SER308 3.8 13.5 1.0
C B:GLY268 3.8 12.9 1.0
C B:PRO307 3.9 13.4 1.0
CA B:PRO307 3.9 15.1 1.0
CA B:GLY268 4.1 13.3 1.0
N B:PRO307 4.3 13.4 1.0
C B:SER308 4.3 14.4 1.0
CG B:MET287 4.4 13.2 1.0
CA B:SER308 4.5 13.6 1.0
O B:PRO307 4.6 15.3 1.0
N B:ALA269 4.7 12.7 1.0
N B:PRO270 4.7 9.9 1.0
CB B:PRO270 4.7 10.3 1.0
CA B:SER297 4.7 17.3 1.0
O B:LEU304 4.8 15.1 1.0
CA B:PHE306 4.9 14.1 1.0
O B:GLY232 5.0 14.9 1.0

Caesium binding site 3 out of 4 in 7jhw

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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 and Cesium Ion at the Metal Coordination 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 and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs415

b:48.3
occ:0.35
 CS B:CS415 0.0 48.3 0.3
CS B:CS415 1.5 17.5 0.5
CS B:CS415 2.3 26.1 0.2
O B:SER308 2.6 12.9 1.0
O B:HOH750 2.6 24.3 1.0
O B:GLY232 2.7 14.9 1.0
O B:HOH708 2.9 19.6 1.0
C B:GLY232 3.3 11.3 1.0
O B:PHE306 3.5 13.2 1.0
C B:SER308 3.7 14.4 1.0
CA B:GLY232 3.7 10.7 1.0
O B:GLY268 3.9 11.8 1.0
CD B:PRO270 4.0 9.9 1.0
CG B:PRO270 4.0 10.0 1.0
O B:VAL231 4.1 12.1 1.0
N B:GLY233 4.2 11.9 1.0
N B:SER308 4.4 13.5 1.0
CB B:VAL309 4.5 13.4 1.0
CA B:VAL309 4.6 12.9 1.0
C B:PHE306 4.6 14.0 1.0
N B:VAL309 4.6 13.3 1.0
C B:VAL231 4.6 10.9 1.0
N B:GLY232 4.6 11.6 1.0
OE1 B:GLU256 4.7 11.9 1.0
CA B:SER308 4.7 13.6 1.0
CA B:GLY233 4.8 11.0 1.0
OG B:SER297 4.8 18.6 1.0
CD2 B:PHE306 4.8 15.4 1.0
C B:GLY268 4.8 12.9 1.0
CG2 B:VAL309 5.0 13.0 1.0

Caesium binding site 4 out of 4 in 7jhw

Go back to Caesium Binding Sites List in 7jhw
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 and Cesium Ion at the Metal Coordination 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 and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs416

b:20.1
occ:1.00
 O B:HOH842 2.8 49.6 1.0
O B:THR71 3.0 15.2 1.0
O B:HOH726 3.1 22.5 1.0
O B:THR69 3.1 14.9 1.0
O B:THR66 3.2 14.7 1.0
OG1 B:THR66 3.2 16.2 1.0
O B:HOH693 3.7 36.4 1.0
C B:THR66 3.9 14.6 1.0
CB B:THR66 3.9 16.1 1.0
O B:HOH933 3.9 24.2 1.0
O B:HOH920 4.0 38.5 1.0
C B:THR71 4.1 13.2 1.0
C B:THR69 4.1 13.2 1.0
OG1 B:THR69 4.3 10.3 1.0
N B:THR69 4.5 12.6 1.0
N B:THR71 4.5 13.2 1.0
N B:ALA67 4.6 14.3 1.0
O B:HOH559 4.6 12.3 1.0
CA B:ALA67 4.6 15.4 1.0
CA B:THR66 4.6 14.3 1.0
N B:GLY68 4.8 14.4 1.0
CA B:THR69 4.8 12.8 1.0
N B:ARG70 4.9 13.2 1.0
N B:THR72 4.9 13.6 1.0
CA B:THR71 5.0 13.6 1.0
O B:HOH739 5.0 33.7 1.0
C B:ARG70 5.0 13.2 1.0
C B:ALA67 5.0 14.0 1.0
CA B:ARG70 5.0 14.4 1.0
OG1 B:THR72 5.0 15.0 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: Tue Jul 30 21:07:39 2024

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