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Caesium in PDB 6xe3: Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site.

Enzymatic activity of Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site.

All present enzymatic activity of Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site.:
4.2.1.20;

Protein crystallography data

The structure of Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site., PDB code: 6xe3 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) 38.95 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.517, 59.427, 67.063, 90, 94.64, 90
R / Rfree (%) 17.4 / 23.6

Other elements in 6xe3:

The structure of Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site. also contains other interesting chemical elements:

Chlorine (Cl) 15 atoms
Fluorine (F) 3 atoms

Caesium Binding Sites:

The binding sites of Caesium atom in the Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site. (pdb code 6xe3). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 5 binding sites of Caesium where determined in the Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site., PDB code: 6xe3:
Jump to Caesium binding site number: 1; 2; 3; 4; 5;

Caesium binding site 1 out of 5 in 6xe3

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Caesium binding site 1 out of 5 in the Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) 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 Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs306

b:34.1
occ:0.70
 O A:ALA167 2.9 30.7 1.0
O A:GLY170 3.1 24.1 1.0
O A:HOH626 3.3 60.6 1.0
O A:HIS204 3.4 28.1 1.0
O A:HOH639 3.5 35.3 1.0
O A:HOH408 3.6 15.8 0.5
O A:HOH556 3.8 55.1 1.0
N A:ALA206 3.8 20.8 1.0
O A:HOH471 4.0 48.5 1.0
C A:ALA167 4.1 26.4 1.0
O A:HOH566 4.2 45.2 1.0
C A:ALA205 4.2 21.4 1.0
O A:SER168 4.2 30.6 1.0
CA A:ALA205 4.3 22.1 1.0
C A:GLY170 4.3 21.9 1.0
C A:HIS204 4.4 26.9 1.0
NH2 A:ARG171 4.5 30.1 1.0
CD A:ARG171 4.7 28.2 1.0
CA A:ALA206 4.7 21.2 1.0
C A:SER168 4.7 27.5 1.0
CB A:ALA206 4.8 20.3 1.0
N A:ALA205 4.8 25.6 1.0
O A:ALA205 4.9 23.4 1.0
CA A:SER168 4.9 25.2 1.0

Caesium binding site 2 out of 5 in 6xe3

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Caesium binding site 2 out of 5 in the Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) 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 Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs410

b:17.9
occ:0.70
 CS B:CS410 0.0 17.9 0.7
CS B:CS410 1.8 22.9 0.3
O B:GLY232 2.8 20.8 1.0
O B:PHE306 3.0 22.0 1.0
O B:GLY268 3.0 11.4 1.0
O B:LEU304 3.3 16.7 1.0
O B:SER308 3.5 13.6 1.0
O B:VAL231 3.7 13.6 1.0
C B:GLY232 3.8 17.1 1.0
C B:GLY268 4.0 10.9 1.0
C B:PHE306 4.0 22.3 1.0
CA B:GLY232 4.0 15.8 1.0
CD B:PRO270 4.1 11.8 1.0
N B:PHE306 4.3 19.5 1.0
CD B:PRO257 4.3 9.9 1.0
CB B:PHE306 4.4 20.6 1.0
C B:LEU304 4.4 13.8 1.0
CG B:PRO257 4.5 9.9 1.0
CA B:PHE306 4.5 21.6 1.0
CG B:PRO270 4.5 12.7 1.0
CA B:GLY268 4.5 12.4 1.0
C B:VAL231 4.5 13.4 1.0
C B:SER308 4.7 12.2 1.0
N B:GLY232 4.8 13.5 1.0
OE2 B:GLU256 4.8 14.4 1.0
CD2 B:PHE306 4.8 21.4 1.0
N B:SER308 5.0 16.4 1.0
N B:GLY233 5.0 13.6 1.0

Caesium binding site 3 out of 5 in 6xe3

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Caesium binding site 3 out of 5 in the Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) 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 Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs410

b:22.9
occ:0.30
 CS B:CS410 0.0 22.9 0.3
CS B:CS410 1.8 17.9 0.7
O B:VAL231 3.1 13.6 1.0
O B:GLY232 3.2 20.8 1.0
OE2 B:GLU256 3.3 14.4 1.0
O B:GLY268 3.4 11.4 1.0
O B:SER308 3.4 13.6 1.0
CD B:PRO270 3.8 11.8 1.0
C B:VAL231 4.0 13.4 1.0
C B:GLY232 4.0 17.1 1.0
CG B:PRO270 4.1 12.7 1.0
CG1 B:VAL231 4.1 11.3 1.0
CB B:VAL309 4.2 12.1 1.0
CD B:GLU256 4.2 13.9 1.0
CG B:GLU256 4.3 12.8 1.0
CA B:GLY232 4.3 15.8 1.0
CG2 B:VAL309 4.4 12.5 1.0
O B:PHE306 4.4 22.0 1.0
C B:SER308 4.5 12.2 1.0
C B:GLY268 4.5 10.9 1.0
CD B:PRO257 4.5 9.9 1.0
N B:GLY232 4.5 13.5 1.0
CB B:GLU256 4.6 11.7 1.0
CB B:VAL231 4.6 11.9 1.0
CA B:VAL309 4.7 11.8 1.0
N B:PRO270 4.9 13.6 1.0
O B:LEU304 4.9 16.7 1.0
CA B:VAL231 5.0 11.3 1.0

Caesium binding site 4 out of 5 in 6xe3

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Caesium binding site 4 out of 5 in the Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) 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 Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs411

b:17.4
occ:1.00
 O B:THR71 3.0 12.9 1.0
O B:THR69 3.0 15.4 1.0
O B:HOH643 3.0 24.7 1.0
O B:THR66 3.2 14.6 1.0
O B:HOH818 3.3 43.6 1.0
OG1 B:THR66 3.3 13.6 1.0
O B:HOH718 3.4 29.1 1.0
O B:HOH523 3.7 41.2 1.0
O B:HOH843 3.8 24.1 1.0
O B:HOH956 3.8 61.0 1.0
CB B:THR66 3.9 11.7 1.0
C B:THR66 3.9 13.7 1.0
C B:THR69 4.0 14.2 1.0
C B:THR71 4.1 11.7 1.0
OG1 B:THR69 4.3 13.1 1.0
N B:THR71 4.5 12.0 1.0
N B:ALA67 4.6 15.8 1.0
CA B:THR66 4.6 12.3 1.0
N B:THR69 4.6 17.1 1.0
CA B:ALA67 4.6 17.1 1.0
CA B:THR69 4.8 13.4 1.0
N B:ARG70 4.8 13.8 0.6
N B:ARG70 4.8 13.8 0.4
C B:ARG70 4.9 11.0 0.6
CA B:ARG70 4.9 12.3 0.4
C B:ARG70 4.9 11.5 0.4
CA B:ARG70 4.9 12.1 0.6
N B:THR72 4.9 10.8 1.0
N B:GLY68 4.9 21.3 1.0
CA B:THR71 4.9 11.8 1.0
OG1 B:THR72 5.0 15.9 1.0

Caesium binding site 5 out of 5 in 6xe3

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Caesium binding site 5 out of 5 in the Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) 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 5 of Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta- Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs412

b:26.3
occ:0.60
 O B:SER249 3.0 19.8 1.0
O B:ASP225 3.1 13.4 1.0
O B:HOH592 3.2 24.4 1.0
O2 B:EDO405 3.3 50.2 1.0
O1 B:EDO405 3.8 39.5 1.0
N B:GLY251 4.0 10.5 1.0
C B:ASP225 4.1 11.6 1.0
C B:SER249 4.2 18.1 1.0
O B:HOH912 4.3 25.6 1.0
CA B:ASP225 4.4 11.7 1.0
C2 B:EDO405 4.4 48.8 1.0
O B:HOH669 4.4 35.8 1.0
O B:HOH914 4.5 33.6 1.0
CB B:ASP225 4.5 12.9 1.0
C1 B:EDO405 4.6 45.6 1.0
CA B:GLY251 4.6 11.2 1.0
C B:VAL250 4.8 11.4 1.0
OD1 B:ASP225 4.8 17.6 1.0
CA B:VAL250 4.9 12.7 1.0
N B:VAL250 5.0 15.1 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan. Salmonella Typhimurium Tryptophan Synthase Beta-S377A Mutant in Complex with Inhibitor F9 at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Carbanion III E(C3) at the Enzyme Beta-Site. To Be Published.
Page generated: Tue Jul 30 21:01:35 2024

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