Caesium in PDB 7jtt: The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

Enzymatic activity of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

All present enzymatic activity of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring:
4.2.1.20;

Protein crystallography data

The structure of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring, PDB code: 7jtt 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) 38.82 / 1.64
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 180.749, 57.85, 67.11, 90, 94.54, 90
R / Rfree (%) 18.8 / 21.8

Other elements in 7jtt:

The structure of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Chlorine (Cl) 4 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 in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring (pdb code 7jtt). 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 in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring, PDB code: 7jtt:
Jump to Caesium binding site number: 1; 2; 3; 4;

Caesium binding site 1 out of 4 in 7jtt

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Caesium binding site 1 out of 4 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


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 in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs429

b:20.3
occ:0.76
O B:HOH765 2.9 56.8 1.0
O B:THR71 3.0 15.6 1.0
O B:HOH661 3.0 31.2 1.0
O B:HOH749 3.1 38.6 1.0
O B:THR69 3.1 17.3 1.0
OG1 B:THR66 3.2 17.0 1.0
O B:THR66 3.3 17.8 1.0
CB B:THR66 3.9 17.9 1.0
C B:THR66 4.0 18.1 1.0
C B:THR71 4.0 14.3 1.0
O B:HOH825 4.0 28.5 1.0
C B:THR69 4.1 16.3 1.0
OG1 B:THR69 4.3 15.0 1.0
N B:THR71 4.4 13.9 1.0
C2 B:DMS417 4.5 91.8 1.0
N B:THR69 4.6 18.1 1.0
N B:ALA67 4.6 18.6 1.0
CA B:THR66 4.6 17.8 1.0
CA B:ALA67 4.7 20.3 1.0
O B:HOH585 4.8 13.8 1.0
C B:ARG70 4.8 14.3 1.0
CA B:ARG70 4.8 16.2 1.0
N B:ARG70 4.8 15.1 1.0
CA B:THR71 4.9 14.7 1.0
N B:GLY68 4.9 22.3 1.0
CA B:THR69 4.9 16.4 1.0
N B:THR72 4.9 14.2 1.0
OG1 B:THR72 5.0 15.6 1.0

Caesium binding site 2 out of 4 in 7jtt

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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 in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


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 in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs430

b:30.1
occ:0.50
CS B:CS430 0.0 30.1 0.5
CS B:CS430 1.5 23.3 0.2
CS B:CS430 2.2 19.8 0.3
O B:GLY268 2.9 13.5 1.0
O B:PHE306 3.0 22.4 1.0
O B:GLY232 3.1 18.8 1.0
O B:LEU304 3.4 16.0 1.0
O B:VAL231 3.7 13.9 1.0
C B:GLY232 3.9 16.1 1.0
C B:GLY268 3.9 12.4 1.0
OG B:SER297 3.9 22.0 1.0
O B:SER308 4.0 12.4 1.0
CA B:GLY232 4.0 14.7 1.0
CD B:PRO257 4.1 12.4 1.0
CD B:PRO270 4.2 12.7 1.0
C B:PHE306 4.2 22.5 1.0
CG B:PRO257 4.3 12.3 1.0
C B:LEU304 4.3 15.8 1.0
CA B:GLY268 4.4 12.1 1.0
N B:PHE306 4.5 23.4 1.0
C B:VAL231 4.6 13.7 1.0
CB B:SER297 4.6 22.8 1.0
CG B:PRO270 4.7 12.8 1.0
N B:GLY232 4.7 14.4 1.0
CA B:PHE306 4.8 22.5 1.0
OE1 B:GLU256 4.8 12.7 1.0
CB B:PHE306 4.9 23.1 1.0
CA B:LEU304 5.0 15.8 1.0

Caesium binding site 3 out of 4 in 7jtt

Go back to Caesium Binding Sites List in 7jtt
Caesium binding site 3 out of 4 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


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 in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs430

b:19.8
occ:0.33
CS B:CS430 0.0 19.8 0.3
CS B:CS430 2.0 23.3 0.2
CS B:CS430 2.2 30.1 0.5
OE1 B:GLU256 3.1 12.7 1.0
O B:GLY232 3.1 18.8 1.0
O B:VAL231 3.2 13.9 1.0
O B:GLY268 3.4 13.5 1.0
O B:SER308 3.5 12.4 1.0
CD B:PRO270 3.7 12.7 1.0
CG B:PRO270 4.0 12.8 1.0
C B:VAL231 4.0 13.7 1.0
C B:GLY232 4.0 16.1 1.0
CD B:GLU256 4.0 13.3 1.0
CG1 B:VAL231 4.1 12.5 1.0
CG B:GLU256 4.1 13.1 1.0
CB B:VAL309 4.3 13.5 1.0
CA B:GLY232 4.4 14.7 1.0
CG2 B:VAL309 4.4 12.4 1.0
O B:PHE306 4.5 22.4 1.0
CB B:GLU256 4.5 11.8 1.0
C B:GLY268 4.5 12.4 1.0
C B:SER308 4.6 13.8 1.0
N B:GLY232 4.6 14.4 1.0
CD B:PRO257 4.6 12.4 1.0
N B:PRO270 4.8 12.9 1.0
CB B:VAL231 4.8 12.6 1.0
CA B:VAL309 4.8 12.8 1.0
CA B:ALA269 4.9 12.5 1.0

Caesium binding site 4 out of 4 in 7jtt

Go back to Caesium Binding Sites List in 7jtt
Caesium binding site 4 out of 4 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring


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 in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs430

b:23.3
occ:0.17
CS B:CS430 0.0 23.3 0.2
CS B:CS430 1.5 30.1 0.5
CS B:CS430 2.0 19.8 0.3
O B:GLY232 2.4 18.8 1.0
O B:SER308 2.4 12.4 1.0
O B:PHE306 2.5 22.4 1.0
C B:GLY232 3.6 16.1 1.0
C B:PHE306 3.6 22.5 1.0
C B:SER308 3.6 13.8 1.0
O B:GLY268 3.8 13.5 1.0
CG B:PRO270 4.0 12.8 1.0
CD B:PRO270 4.0 12.7 1.0
N B:SER308 4.1 17.2 1.0
CA B:GLY232 4.2 14.7 1.0
CB B:PHE306 4.3 23.1 1.0
OG B:SER297 4.3 22.0 1.0
O B:VAL231 4.3 13.9 1.0
CA B:PHE306 4.3 22.5 1.0
CA B:SER308 4.5 14.9 1.0
N B:PHE306 4.5 23.4 1.0
C B:PRO307 4.6 18.5 1.0
CD2 B:PHE306 4.6 22.6 1.0
N B:PRO307 4.6 21.1 1.0
N B:VAL309 4.6 13.0 1.0
O B:LEU304 4.7 16.0 1.0
N B:GLY233 4.7 14.4 1.0
CA B:VAL309 4.7 12.8 1.0
CA B:PRO307 4.7 21.3 1.0
CB B:VAL309 4.7 13.5 1.0
OE1 B:GLU256 4.8 12.7 1.0
C B:GLY268 4.8 12.4 1.0
CG B:PHE306 4.9 22.9 1.0
CA B:GLY233 4.9 12.9 1.0
C B:VAL231 5.0 13.7 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex F9 Inhibitor at the Alpha-Site and Cesium Ion at the Metal Coordination Site. the Single Beta-Q114 Rotamer Conformation Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring. To Be Published.
Page generated: Fri Sep 24 13:05:19 2021

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