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Fluorine 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:

Caesium (Cs) 5 atoms
Chlorine (Cl) 15 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6xe3

Go back to Fluorine Binding Sites List in 6xe3
Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F301

b:21.7
occ:1.00
F9F A:F9F301 0.0 21.7 1.0
C8 A:F9F301 1.3 20.4 1.0
F11 A:F9F301 2.1 22.1 1.0
O7 A:F9F301 2.1 20.1 1.0
F10 A:F9F301 2.1 20.7 1.0
O A:HOH516 3.1 19.4 1.0
O A:HOH617 3.2 22.3 1.0
O A:ALA129 3.3 19.1 1.0
O B:HOH741 3.3 20.2 1.0
CB B:PRO18 3.4 18.8 1.0
C1 A:F9F301 3.5 18.4 1.0
CB A:ALA59 3.7 24.7 1.0
O A:HOH498 4.0 23.4 1.0
CG B:PRO18 4.1 20.0 1.0
CB A:ALA129 4.1 18.4 1.0
C2 A:F9F301 4.1 22.3 1.0
C A:ALA129 4.1 16.8 1.0
CA A:ALA129 4.2 15.6 1.0
CA B:PRO18 4.2 17.9 1.0
C6 A:F9F301 4.5 19.6 1.0
CD1 A:ILE153 4.7 26.7 1.0
CG1 A:ILE153 4.7 25.5 1.0
CZ A:PHE212 4.7 22.2 1.0
N B:GLN19 5.0 17.0 1.0

Fluorine binding site 2 out of 3 in 6xe3

Go back to Fluorine Binding Sites List in 6xe3
Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F 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
A:F301

b:20.7
occ:1.00
F10 A:F9F301 0.0 20.7 1.0
C8 A:F9F301 1.3 20.4 1.0
F9F A:F9F301 2.1 21.7 1.0
F11 A:F9F301 2.2 22.1 1.0
O7 A:F9F301 2.2 20.1 1.0
C1 A:F9F301 2.9 18.4 1.0
C2 A:F9F301 2.9 22.3 1.0
O A:HOH516 3.2 19.4 1.0
CD1 A:ILE153 3.3 26.7 1.0
CA A:ALA129 3.4 15.6 1.0
CD2 A:LEU127 3.4 20.7 1.0
CG1 A:ILE153 3.5 25.5 1.0
CB A:ALA129 3.5 18.4 1.0
O A:ALA129 3.6 19.1 1.0
C A:ALA129 4.0 16.8 1.0
C6 A:F9F301 4.1 19.6 1.0
C3 A:F9F301 4.2 20.2 1.0
O A:HOH470 4.3 22.7 1.0
O B:HOH741 4.5 20.2 1.0
N A:ALA129 4.5 15.7 1.0
CG A:LEU127 4.6 16.9 1.0
CD1 A:LEU127 4.8 19.1 1.0
O A:HOH617 4.8 22.3 1.0
CB A:ILE153 4.9 22.1 1.0
O A:VAL128 4.9 14.7 1.0
CB A:ALA59 5.0 24.7 1.0

Fluorine binding site 3 out of 3 in 6xe3

Go back to Fluorine Binding Sites List in 6xe3
Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F 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
A:F301

b:22.1
occ:1.00
F11 A:F9F301 0.0 22.1 1.0
C8 A:F9F301 1.3 20.4 1.0
F9F A:F9F301 2.1 21.7 1.0
F10 A:F9F301 2.2 20.7 1.0
O7 A:F9F301 2.2 20.1 1.0
C1 A:F9F301 2.9 18.4 1.0
C2 A:F9F301 2.9 22.3 1.0
O A:HOH617 3.1 22.3 1.0
CD1 A:ILE153 3.1 26.7 1.0
O B:HOH741 3.6 20.2 1.0
CZ A:PHE212 3.7 22.2 1.0
CG1 A:ILE153 3.7 25.5 1.0
CE1 A:PHE212 3.9 20.1 1.0
O A:HOH516 4.0 19.4 1.0
C6 A:F9F301 4.1 19.6 1.0
C3 A:F9F301 4.2 20.2 1.0
CD1 A:LEU177 4.2 26.6 1.0
CG2 A:ILE153 4.4 23.3 1.0
CE2 A:PHE212 4.6 22.4 1.0
CB A:ILE153 4.7 22.1 1.0
O A:HOH498 4.8 23.4 1.0
CD2 A:LEU177 4.9 24.1 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 15 17:22:46 2025

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