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Caesium in PDB 6xsy: The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site

Enzymatic activity of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site

All present enzymatic activity of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site:
4.2.1.20;

Protein crystallography data

The structure of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site, PDB code: 6xsy 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) 38.91 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.42, 58.69, 67.28, 90, 94.42, 90
R / Rfree (%) 13.8 / 17.9

Other elements in 6xsy:

The structure of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site also contains other interesting chemical elements:

Chlorine (Cl) 9 atoms
Fluorine (F) 3 atoms

Caesium Binding Sites:

The binding sites of Caesium atom in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site (pdb code 6xsy). 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 External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site, PDB code: 6xsy:
Jump to Caesium binding site number: 1; 2; 3; 4;

Caesium binding site 1 out of 4 in 6xsy

Go back to Caesium Binding Sites List in 6xsy
Caesium binding site 1 out of 4 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the 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 External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs416

b:13.2
occ:0.90
 O B:THR71 3.1 10.8 1.0
O B:THR69 3.1 12.2 1.0
O B:HOH619 3.2 17.8 1.0
O B:THR66 3.3 12.1 1.0
OG1 B:THR66 3.3 12.1 1.0
O B:HOH691 3.4 30.2 1.0
O B:HOH562 3.6 40.4 1.0
O B:HOH895 3.8 21.4 1.0
C B:THR66 3.9 11.1 1.0
CB B:THR66 3.9 10.6 1.0
C B:THR69 4.1 10.2 1.0
C B:THR71 4.1 10.0 1.0
OG1 B:THR69 4.3 10.0 1.0
N B:ALA67 4.6 12.7 1.0
N B:THR69 4.6 12.0 1.0
N B:THR71 4.6 10.5 1.0
CA B:ALA67 4.6 13.9 1.0
CA B:THR66 4.6 10.8 1.0
O B:HOH616 4.7 10.3 1.0
N B:GLY68 4.8 15.7 1.0
CA B:THR69 4.9 10.9 1.0
N B:ARG70 4.9 9.9 1.0
CA B:ARG70 4.9 10.0 1.0
C B:ARG70 4.9 9.6 1.0
OG1 B:THR72 5.0 12.6 1.0
N B:THR72 5.0 8.7 1.0

Caesium binding site 2 out of 4 in 6xsy

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Caesium binding site 2 out of 4 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the 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 External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs417

b:31.3
occ:0.28
 CS B:CS417 0.0 31.3 0.3
CS B:CS417 1.3 26.7 0.2
CS B:CS417 2.4 11.7 0.5
O B:PHE306 3.0 17.4 1.0
O B:GLY268 3.0 11.5 1.0
O B:GLY232 3.1 8.5 0.3
O B:LEU304 3.3 14.6 1.0
CA B:GLY232 3.8 9.8 0.3
CA B:GLY232 3.8 11.4 0.7
C B:GLY232 3.8 9.4 0.3
OG B:SER297 3.9 19.4 1.0
O B:GLY232 3.9 12.9 0.7
O B:VAL231 3.9 10.1 1.0
C B:GLY268 4.0 10.0 1.0
O B:SER308 4.0 11.1 1.0
C B:GLY232 4.1 11.8 0.7
C B:PHE306 4.1 14.9 1.0
C B:LEU304 4.1 13.3 1.0
CD B:PRO257 4.2 9.5 1.0
CG B:PRO257 4.3 9.1 1.0
CD B:PRO270 4.3 9.6 1.0
N B:PHE306 4.3 15.0 1.0
CA B:GLY268 4.4 10.4 1.0
CB B:SER297 4.5 18.7 1.0
CA B:PHE306 4.7 14.5 1.0
C B:VAL231 4.7 9.4 1.0
N B:GLY232 4.7 9.3 0.3
N B:GLY232 4.8 10.4 0.7
CA B:LEU304 4.8 12.2 1.0
CG B:PRO270 4.8 10.3 1.0
C B:ASP305 4.8 16.1 1.0
CB B:PHE306 4.8 15.2 1.0
N B:ASP305 4.9 16.1 1.0
O B:HOH573 4.9 13.7 1.0
CB B:LEU304 4.9 11.8 1.0

Caesium binding site 3 out of 4 in 6xsy

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Caesium binding site 3 out of 4 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the 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 External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs417

b:11.7
occ:0.52
 CS B:CS417 0.0 11.7 0.5
CS B:CS417 1.8 26.7 0.2
CS B:CS417 2.4 31.3 0.3
O B:GLY232 3.0 12.9 0.7
O B:GLY232 3.0 8.5 0.3
O B:VAL231 3.2 10.1 1.0
OE1 B:GLU256 3.2 10.1 1.0
O B:SER308 3.4 11.1 1.0
O B:GLY268 3.4 11.5 1.0
CD B:PRO270 3.7 9.6 1.0
C B:GLY232 3.8 11.8 0.7
C B:GLY232 3.9 9.4 0.3
C B:VAL231 4.0 9.4 1.0
CG B:PRO270 4.0 10.3 1.0
CA B:GLY232 4.1 11.4 0.7
CA B:GLY232 4.1 9.8 0.3
CD B:GLU256 4.1 9.5 1.0
CG B:GLU256 4.1 9.4 1.0
CG1 B:VAL231 4.2 9.6 1.0
CB B:VAL309 4.3 8.8 1.0
N B:GLY232 4.4 9.3 0.3
CG2 B:VAL309 4.4 10.1 1.0
O B:PHE306 4.5 17.4 1.0
C B:SER308 4.5 10.0 1.0
N B:GLY232 4.5 10.4 0.7
C B:GLY268 4.5 10.0 1.0
CB B:GLU256 4.6 8.4 1.0
CD B:PRO257 4.6 9.5 1.0
N B:PRO270 4.8 9.4 1.0
CA B:VAL309 4.8 9.1 1.0
CB B:VAL231 4.8 8.2 1.0
CA B:ALA269 5.0 8.6 1.0

Caesium binding site 4 out of 4 in 6xsy

Go back to Caesium Binding Sites List in 6xsy
Caesium binding site 4 out of 4 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the 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 External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs417

b:26.7
occ:0.20
 CS B:CS417 0.0 26.7 0.2
CS B:CS417 1.3 31.3 0.3
CS B:CS417 1.8 11.7 0.5
O B:GLY232 2.4 8.5 0.3
O B:PHE306 2.7 17.4 1.0
O B:SER308 2.7 11.1 1.0
O B:GLY232 3.1 12.9 0.7
C B:GLY232 3.4 9.4 0.3
O B:GLY268 3.6 11.5 1.0
C B:GLY232 3.6 11.8 0.7
CA B:GLY232 3.8 9.8 0.3
CA B:GLY232 3.9 11.4 0.7
C B:PHE306 3.9 14.9 1.0
C B:SER308 3.9 10.0 1.0
CD B:PRO270 3.9 9.6 1.0
CG B:PRO270 4.1 10.3 1.0
O B:VAL231 4.1 10.1 1.0
N B:SER308 4.3 11.1 1.0
OG B:SER297 4.3 19.4 1.0
CB B:PHE306 4.5 15.2 1.0
O B:LEU304 4.6 14.6 1.0
C B:GLY268 4.6 10.0 1.0
CA B:PHE306 4.6 14.5 1.0
N B:GLY233 4.6 10.4 1.0
N B:PHE306 4.7 15.0 1.0
OE1 B:GLU256 4.7 10.1 1.0
CA B:SER308 4.7 9.8 1.0
N B:GLY232 4.7 9.3 0.3
C B:VAL231 4.8 9.4 1.0
CD2 B:PHE306 4.8 13.4 1.0
N B:GLY232 4.8 10.4 0.7
C B:PRO307 4.8 11.7 1.0
N B:PRO307 4.9 13.4 1.0
N B:VAL309 4.9 8.7 1.0
CA B:PRO307 5.0 12.5 1.0
CA B:VAL309 5.0 9.1 1.0
CB B:VAL309 5.0 8.8 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino) Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy) Methyl]Pyridin-4-Yl}Methylidene)-L-Serine (Kou) at the Beta-Site. To Be Published.
Page generated: Tue Jul 30 21:01:56 2024

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