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Caesium in PDB 6dzo: Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site.

Enzymatic activity of Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site.

All present enzymatic activity of Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site.:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site., PDB code: 6dzo was solved by E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.19 / 1.64
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.349, 58.380, 67.300, 90.00, 94.89, 90.00
R / Rfree (%) 17.2 / 19.6

Other elements in 6dzo:

The structure of Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site. also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Chlorine (Cl) 13 atoms

Caesium Binding Sites:

The binding sites of Caesium atom in the Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site. (pdb code 6dzo). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 4 binding sites of Caesium where determined in the Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site., PDB code: 6dzo:
Jump to Caesium binding site number: 1; 2; 3; 4;

Caesium binding site 1 out of 4 in 6dzo

Go back to Caesium Binding Sites List in 6dzo
Caesium binding site 1 out of 4 in the Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) 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 Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs401

b:21.4
occ:0.59
O B:HOH801 2.9 40.8 1.0
O B:THR71 3.0 13.5 1.0
O B:THR69 3.1 18.4 1.0
O B:HOH647 3.2 35.5 1.0
O B:THR66 3.3 16.4 1.0
OG1 B:THR66 3.4 16.1 1.0
CB B:THR66 3.9 15.8 1.0
C B:THR66 4.0 16.9 1.0
O B:HOH776 4.0 27.3 1.0
C B:THR71 4.1 13.3 1.0
C B:THR69 4.1 18.1 1.0
OG1 B:THR69 4.3 16.1 1.0
N B:THR71 4.5 14.1 1.0
N B:THR69 4.6 20.1 1.0
CA B:THR66 4.7 16.2 1.0
N B:ALA67 4.7 18.3 1.0
CA B:ALA67 4.7 20.1 1.0
O B:HOH520 4.7 15.2 1.0
C B:ARG70 4.9 16.0 1.0
N B:THR72 4.9 13.0 1.0
CA B:ARG70 4.9 17.3 1.0
N B:ARG70 4.9 17.4 1.0
CA B:THR69 4.9 18.4 1.0
OG1 B:THR72 4.9 14.9 1.0
CA B:THR71 4.9 13.6 1.0
N B:GLY68 5.0 22.7 1.0

Caesium binding site 2 out of 4 in 6dzo

Go back to Caesium Binding Sites List in 6dzo
Caesium binding site 2 out of 4 in the Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) 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 Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs403

b:22.5
occ:0.30
CS B:CS403 0.0 22.5 0.3
CS B:CS403 2.1 23.2 0.2
CS B:CS403 2.3 24.8 0.2
OE2 B:GLU256 3.0 13.7 1.0
O B:GLY232 3.1 16.9 1.0
O B:VAL231 3.2 13.2 1.0
O B:GLY268 3.5 14.6 1.0
O B:SER308 3.6 14.8 1.0
CD B:PRO270 3.6 13.6 1.0
CD B:GLU256 3.9 12.8 1.0
CG B:PRO270 3.9 14.1 1.0
CG B:GLU256 3.9 12.7 1.0
CG1 B:VAL231 4.0 12.6 1.0
C B:VAL231 4.0 12.7 1.0
C B:GLY232 4.0 14.9 1.0
CB B:VAL309 4.2 13.3 1.0
CG2 B:VAL309 4.3 13.3 1.0
CA B:GLY232 4.3 14.2 1.0
CB B:GLU256 4.4 12.1 1.0
N B:GLY232 4.6 13.2 1.0
C B:GLY268 4.6 14.1 1.0
O B:PHE306 4.6 23.6 1.0
C B:SER308 4.6 15.0 1.0
CD B:PRO257 4.6 11.7 1.0
CB B:VAL231 4.7 12.2 1.0
N B:PRO270 4.7 13.8 1.0
CA B:VAL309 4.8 13.0 1.0
CA B:ALA269 4.9 13.9 1.0
CA B:GLU256 4.9 11.3 1.0

Caesium binding site 3 out of 4 in 6dzo

Go back to Caesium Binding Sites List in 6dzo
Caesium binding site 3 out of 4 in the Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) 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 Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs403

b:23.2
occ:0.24
CS B:CS403 0.0 23.2 0.2
CS B:CS403 1.2 24.8 0.2
CS B:CS403 2.1 22.5 0.3
O B:GLY232 2.3 16.9 1.0
O B:PHE306 2.5 23.6 1.0
O B:SER308 2.6 14.8 1.0
C B:GLY232 3.4 14.9 1.0
C B:PHE306 3.7 22.1 1.0
C B:SER308 3.8 15.0 1.0
O B:GLY268 3.8 14.6 1.0
CD B:PRO270 4.0 13.6 1.0
CG B:PRO270 4.0 14.1 1.0
CA B:GLY232 4.0 14.2 1.0
N B:SER308 4.2 17.5 1.0
OG B:SER297 4.2 24.4 1.0
O B:VAL231 4.2 13.2 1.0
CA B:PHE306 4.4 22.1 1.0
CB B:PHE306 4.4 22.8 1.0
O B:LEU304 4.5 17.9 1.0
N B:GLY233 4.5 14.3 1.0
N B:PHE306 4.6 21.8 1.0
CA B:SER308 4.6 15.8 1.0
N B:PRO307 4.7 21.0 1.0
C B:PRO307 4.7 18.7 1.0
CD2 B:PHE306 4.7 23.5 1.0
N B:VAL309 4.7 14.2 1.0
CA B:VAL309 4.8 13.0 1.0
C B:GLY268 4.8 14.1 1.0
CA B:PRO307 4.8 19.7 1.0
CB B:VAL309 4.8 13.3 1.0
OE2 B:GLU256 4.8 13.7 1.0
N B:GLY232 4.9 13.2 1.0
C B:VAL231 4.9 12.7 1.0
CA B:GLY233 4.9 13.2 1.0

Caesium binding site 4 out of 4 in 6dzo

Go back to Caesium Binding Sites List in 6dzo
Caesium binding site 4 out of 4 in the Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) 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 Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl- Pyridin-4-Ylmethyl]-Serine (Pls) at the Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs403

b:24.8
occ:0.18
CS B:CS403 0.0 24.8 0.2
CS B:CS403 1.2 23.2 0.2
CS B:CS403 2.3 22.5 0.3
O B:GLY232 2.9 16.9 1.0
O B:GLY268 3.0 14.6 1.0
O B:PHE306 3.0 23.6 1.0
O B:LEU304 3.5 17.9 1.0
O B:VAL231 3.7 13.2 1.0
C B:GLY232 3.7 14.9 1.0
CA B:GLY232 3.8 14.2 1.0
O B:SER308 3.8 14.8 1.0
OG B:SER297 3.9 24.4 1.0
C B:GLY268 4.0 14.1 1.0
CD B:PRO270 4.1 13.6 1.0
CD B:PRO257 4.2 11.7 1.0
C B:PHE306 4.2 22.1 1.0
CG B:PRO257 4.4 11.9 1.0
C B:LEU304 4.4 17.8 1.0
CG B:PRO270 4.5 14.1 1.0
C B:VAL231 4.5 12.7 1.0
N B:PHE306 4.6 21.8 1.0
CA B:GLY268 4.6 14.6 1.0
N B:GLY232 4.6 13.2 1.0
CB B:SER297 4.7 24.9 1.0
CA B:PHE306 4.8 22.1 1.0
OE2 B:GLU256 4.8 13.7 1.0
N B:GLY233 5.0 14.3 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan. Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-Q114A with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and [3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl] -Serine (Pls) at the Beta-Site. To Be Published.
Page generated: Sun Dec 13 10:57:08 2020

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