Fluorine in PDB 6duc: Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site

Enzymatic activity of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site

All present enzymatic activity of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site, PDB code: 6duc 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) 19.70 / 1.79
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.261, 60.044, 67.298, 90.00, 94.65, 90.00
R / Rfree (%) 18.5 / 23.2

Other elements in 6duc:

The structure of Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Chlorine (Cl) 11 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site (pdb code 6duc). 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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site, PDB code: 6duc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6duc

Go back to Fluorine Binding Sites List in 6duc
Fluorine binding site 1 out of 3 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) 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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:29.5
occ:1.00
 F9F A:F9F301 0.0 29.5 1.0
C8 A:F9F301 1.4 32.8 1.0
F10 A:F9F301 2.2 32.9 1.0
O7 A:F9F301 2.3 35.4 1.0
F11 A:F9F301 2.3 29.4 1.0
O B:HOH643 3.2 28.9 1.0
O A:ALA129 3.2 30.4 1.0
CB B:PRO18 3.3 30.6 1.0
O A:HOH533 3.4 39.2 1.0
O B:HOH717 3.4 27.9 1.0
C1 A:F9F301 3.6 31.5 1.0
CG B:PRO18 3.7 29.7 1.0
CB A:ALA59 3.9 30.7 1.0
CB A:ALA129 3.9 25.8 1.0
C A:ALA129 4.0 28.1 1.0
CA A:ALA129 4.1 22.1 1.0
CA B:PRO18 4.1 23.7 1.0
O A:HOH474 4.2 42.5 1.0
C6 A:F9F301 4.3 30.5 1.0
C2 A:F9F301 4.6 28.4 1.0
CZ A:PHE212 4.8 35.2 1.0
CD1 A:ILE153 4.9 38.1 1.0
CG1 A:ILE153 4.9 35.7 1.0
N B:GLN19 5.0 20.6 1.0

Fluorine binding site 2 out of 3 in 6duc

Go back to Fluorine Binding Sites List in 6duc
Fluorine binding site 2 out of 3 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) 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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:32.9
occ:1.00
 F10 A:F9F301 0.0 32.9 1.0
C8 A:F9F301 1.4 32.8 1.0
F11 A:F9F301 2.2 29.4 1.0
F9F A:F9F301 2.2 29.5 1.0
O7 A:F9F301 2.3 35.4 1.0
C1 A:F9F301 2.9 31.5 1.0
C6 A:F9F301 2.9 30.5 1.0
CA A:ALA129 3.2 22.1 1.0
O B:HOH643 3.3 28.9 1.0
CD2 A:LEU127 3.3 22.3 1.0
CB A:ALA129 3.4 25.8 1.0
O A:ALA129 3.5 30.4 1.0
CD1 A:ILE153 3.6 38.1 1.0
CG1 A:ILE153 3.7 35.7 1.0
C A:ALA129 3.8 28.1 1.0
C2 A:F9F301 4.2 28.4 1.0
C5 A:F9F301 4.3 26.8 1.0
N A:ALA129 4.4 19.8 1.0
O B:HOH717 4.5 27.9 1.0
CG A:LEU127 4.6 23.9 1.0
CD1 A:LEU127 4.8 29.9 1.0
O A:VAL128 4.9 20.8 1.0
C A:VAL128 4.9 18.9 1.0

Fluorine binding site 3 out of 3 in 6duc

Go back to Fluorine Binding Sites List in 6duc
Fluorine binding site 3 out of 3 in the Crystal Structure of Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) 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 Mutant Beta-K167T Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9F) at the Alpha-Site, Cesium Ion at the Metal Coordination Site, and 2-Aminophenol Quinonoid (1D0) at the Beta-Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:29.4
occ:1.00
 F11 A:F9F301 0.0 29.4 1.0
C8 A:F9F301 1.4 32.8 1.0
F10 A:F9F301 2.2 32.9 1.0
F9F A:F9F301 2.3 29.5 1.0
O7 A:F9F301 2.3 35.4 1.0
C1 A:F9F301 2.8 31.5 1.0
C6 A:F9F301 2.9 30.5 1.0
CD1 A:ILE153 3.2 38.1 1.0
O A:HOH533 3.4 39.2 1.0
O B:HOH717 3.5 27.9 1.0
CZ A:PHE212 3.8 35.2 1.0
CG1 A:ILE153 3.8 35.7 1.0
CE1 A:PHE212 3.9 37.5 1.0
O B:HOH643 4.0 28.9 1.0
C2 A:F9F301 4.1 28.4 1.0
C5 A:F9F301 4.2 26.8 1.0
CD1 A:LEU177 4.3 34.5 1.0
CG2 A:ILE153 4.5 31.2 1.0
CD2 A:LEU177 4.6 34.6 1.0
CE2 A:PHE212 4.6 38.2 1.0
CB A:ILE153 4.8 28.4 1.0
CD1 A:PHE212 4.9 36.9 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller, L.Fan. Tryptophan Synthase Q114A Mutant in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Alpha-Site, Aminoacrylate (P1T) at the Beta Site, and Cesium Ion at the Metal Coordination Site. To Be Published.
Page generated: Sun Dec 13 12:48:21 2020

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