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Fluorine 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:

Caesium (Cs) 4 atoms
Chlorine (Cl) 13 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 3 in 6dzo

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

b:19.8
occ:1.00
F9F A:F9F301 0.0 19.8 1.0
C8 A:F9F301 1.3 21.5 1.0
F10 A:F9F301 2.1 20.5 1.0
F11 A:F9F301 2.2 20.6 1.0
O7 A:F9F301 2.2 21.4 1.0
C1 A:F9F301 2.9 19.2 1.0
C2 A:F9F301 3.0 19.4 1.0
O B:HOH713 3.2 14.1 1.0
CD1 A:ILE153 3.4 21.3 1.0
CA A:ALA129 3.4 12.4 1.0
CD2 A:LEU127 3.5 14.6 1.0
CG1 A:ILE153 3.5 20.8 1.0
O A:ALA129 3.5 14.7 1.0
CB A:ALA129 3.6 12.8 1.0
C A:ALA129 3.9 12.8 1.0
C6 A:F9F301 4.1 19.3 1.0
O A:HOH468 4.3 20.8 1.0
C3 A:F9F301 4.3 18.9 1.0
O B:HOH682 4.5 16.4 1.0
N A:ALA129 4.5 12.2 1.0
CG A:LEU127 4.7 13.7 1.0
CD1 A:LEU127 4.8 14.6 1.0
O A:HOH613 4.8 21.4 1.0
O A:VAL128 4.9 11.8 1.0
CB A:ILE153 4.9 20.4 1.0

Fluorine binding site 2 out of 3 in 6dzo

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

b:20.5
occ:1.00
F10 A:F9F301 0.0 20.5 1.0
C8 A:F9F301 1.3 21.5 1.0
F9F A:F9F301 2.1 19.8 1.0
F11 A:F9F301 2.2 20.6 1.0
O7 A:F9F301 2.3 21.4 1.0
C1 A:F9F301 2.9 19.2 1.0
C2 A:F9F301 2.9 19.4 1.0
O A:HOH613 3.2 21.4 1.0
CD1 A:ILE153 3.2 21.3 1.0
O B:HOH682 3.6 16.4 1.0
CG1 A:ILE153 3.7 20.8 1.0
CZ A:PHE212 3.7 19.0 1.0
CE1 A:PHE212 4.0 18.7 1.0
O B:HOH713 4.0 14.1 1.0
CD2 A:LEU177 4.1 23.6 1.0
C6 A:F9F301 4.2 19.3 1.0
C3 A:F9F301 4.3 18.9 1.0
CG A:LEU177 4.4 24.3 1.0
CG2 A:ILE153 4.4 20.4 1.0
CD1 A:LEU177 4.4 23.4 1.0
CE2 A:PHE212 4.7 19.4 1.0
CB A:ILE153 4.7 20.4 1.0
O A:HOH511 5.0 26.5 1.0

Fluorine binding site 3 out of 3 in 6dzo

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

b:20.6
occ:1.00
F11 A:F9F301 0.0 20.6 1.0
C8 A:F9F301 1.3 21.5 1.0
F9F A:F9F301 2.2 19.8 1.0
F10 A:F9F301 2.2 20.5 1.0
O7 A:F9F301 2.2 21.4 1.0
O A:HOH613 3.2 21.4 1.0
O B:HOH713 3.2 14.1 1.0
O A:ALA129 3.3 14.7 1.0
O B:HOH682 3.3 16.4 1.0
CB B:PRO18 3.4 15.2 1.0
C1 A:F9F301 3.6 19.2 1.0
CB A:ALA59 3.7 20.8 1.0
CG B:PRO18 3.9 15.3 1.0
O A:HOH511 4.0 26.5 1.0
CB A:ALA129 4.1 12.8 1.0
CA B:PRO18 4.1 14.8 1.0
C A:ALA129 4.1 12.8 1.0
CA A:ALA129 4.2 12.4 1.0
C2 A:F9F301 4.2 19.4 1.0
C6 A:F9F301 4.6 19.3 1.0
CG1 A:ILE153 4.7 20.8 1.0
CD1 A:ILE153 4.8 21.3 1.0
CZ A:PHE212 4.8 19.0 1.0
N B:GLN19 4.9 15.0 1.0
C B:PRO18 5.0 14.9 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: Tue Jul 15 10:56:53 2025

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