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Fluorine in PDB 6xsy: The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site

Enzymatic activity of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site

All present enzymatic activity of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site:
4.2.1.20;

Protein crystallography data

The structure of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site, PDB code: 6xsy was solved by E.Hilario, L.J.Mueller, M.F.Dunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.91 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.42, 58.69, 67.28, 90, 94.42, 90
R / Rfree (%) 13.8 / 17.9

Other elements in 6xsy:

The structure of The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Chlorine (Cl) 9 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site (pdb code 6xsy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site, PDB code: 6xsy:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6xsy

Go back to Fluorine Binding Sites List in 6xsy
Fluorine binding site 1 out of 3 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) 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 The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:13.9
occ:1.00
 F9F A:F9F308 0.0 13.9 1.0
C8 A:F9F308 1.3 13.1 1.0
F10 A:F9F308 2.1 13.6 1.0
F11 A:F9F308 2.1 15.0 1.0
O7 A:F9F308 2.1 13.9 1.0
O A:HOH551 3.2 11.7 1.0
O A:HOH697 3.2 14.7 1.0
O B:HOH772 3.3 10.6 1.0
O A:ALA129 3.3 11.9 1.0
CB B:PRO18 3.5 10.4 1.0
C1 A:F9F308 3.5 12.1 1.0
CB A:ALA59 3.8 14.7 1.0
O A:HOH542 4.0 19.0 1.0
CG B:PRO18 4.0 11.0 1.0
CB A:ALA129 4.1 10.6 1.0
C A:ALA129 4.1 9.5 1.0
C2 A:F9F308 4.2 12.2 1.0
CA B:PRO18 4.2 10.0 1.0
CA A:ALA129 4.2 9.1 1.0
C6 A:F9F308 4.5 12.4 1.0
CZ A:PHE212 4.8 11.5 1.0
CG1 A:ILE153 4.8 16.1 1.0
N B:GLN19 4.9 9.9 1.0
CD1 A:ILE153 5.0 17.5 1.0

Fluorine binding site 2 out of 3 in 6xsy

Go back to Fluorine Binding Sites List in 6xsy
Fluorine binding site 2 out of 3 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) 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 The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:13.6
occ:1.00
 F10 A:F9F308 0.0 13.6 1.0
C8 A:F9F308 1.3 13.1 1.0
F9F A:F9F308 2.1 13.9 1.0
F11 A:F9F308 2.1 15.0 1.0
O7 A:F9F308 2.2 13.9 1.0
C1 A:F9F308 2.9 12.1 1.0
C2 A:F9F308 3.0 12.2 1.0
O A:HOH551 3.2 11.7 1.0
CA A:ALA129 3.4 9.1 1.0
CD2 A:LEU127 3.5 11.1 1.0
O A:ALA129 3.5 11.9 1.0
CD1 A:ILE153 3.5 17.5 1.0
CB A:ALA129 3.6 10.6 1.0
CG1 A:ILE153 3.6 16.1 1.0
C A:ALA129 3.9 9.5 1.0
C6 A:F9F308 4.1 12.4 1.0
C3 A:F9F308 4.3 13.0 1.0
O A:HOH446 4.4 16.6 1.0
O B:HOH772 4.4 10.6 1.0
N A:ALA129 4.5 9.2 1.0
CG A:LEU127 4.7 9.8 1.0
CD1 A:LEU127 4.8 11.5 1.0
O A:HOH697 4.8 14.7 1.0
O A:VAL128 4.9 9.8 1.0
CB A:ILE153 5.0 13.5 1.0

Fluorine binding site 3 out of 3 in 6xsy

Go back to Fluorine Binding Sites List in 6xsy
Fluorine binding site 3 out of 3 in the The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) 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 The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4- (Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]Pyridin-4- Yl}Methylidene)-L-Serine (Kou) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:15.0
occ:1.00
 F11 A:F9F308 0.0 15.0 1.0
C8 A:F9F308 1.3 13.1 1.0
F9F A:F9F308 2.1 13.9 1.0
F10 A:F9F308 2.1 13.6 1.0
O7 A:F9F308 2.2 13.9 1.0
C1 A:F9F308 2.9 12.1 1.0
C2 A:F9F308 2.9 12.2 1.0
O A:HOH697 3.2 14.7 1.0
O B:HOH772 3.5 10.6 1.0
CD1 A:ILE153 3.5 17.5 1.0
CZ A:PHE212 3.8 11.5 1.0
CG1 A:ILE153 3.8 16.1 1.0
O A:HOH551 4.0 11.7 1.0
CE1 A:PHE212 4.1 11.1 1.0
CD1 A:LEU177 4.1 16.1 1.0
C6 A:F9F308 4.2 12.4 1.0
C3 A:F9F308 4.2 13.0 1.0
CG2 A:ILE153 4.3 14.7 1.0
CD2 A:LEU177 4.7 16.2 1.0
CE2 A:PHE212 4.7 11.3 1.0
CB A:ILE153 4.7 13.5 1.0
O A:HOH542 4.9 19.0 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The External Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A with Inhibitor 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino) Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and (E)-N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy) Methyl]Pyridin-4-Yl}Methylidene)-L-Serine (Kou) at the Beta-Site. To Be Published.
Page generated: Fri Aug 2 04:16:24 2024

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