Fluorine in PDB 7kh6: 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

Enzymatic activity of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

All present enzymatic activity of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site:
4.2.1.20;

Protein crystallography data

The structure of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site, PDB code: 7kh6 was solved by E.Hilario, M.F.Dunn, L.J.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.81 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 182.516, 58.931, 67.555, 90, 94.88, 90
R / Rfree (%) 15.8 / 20.1

Other elements in 7kh6:

The structure of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
Caesium (Cs) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site (pdb code 7kh6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site, PDB code: 7kh6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7kh6

Go back to Fluorine Binding Sites List in 7kh6
Fluorine binding site 1 out of 3 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:16.1
occ:0.82
 F9F A:F9F308 0.0 16.1 0.8
C8 A:F9F308 1.3 17.0 0.8
F10 A:F9F308 2.1 14.9 0.8
O7 A:F9F308 2.1 17.2 0.8
F11 A:F9F308 2.2 17.9 0.8
O A:HOH525 3.1 14.9 1.0
O A:HOH665 3.2 19.1 1.0
O A:ALA129 3.3 12.9 1.0
O B:HOH722 3.4 13.9 1.0
CB B:PRO18 3.5 13.4 1.0
C1 A:F9F308 3.5 15.4 0.8
CB A:ALA59 3.7 16.7 1.0
CG B:PRO18 4.0 13.3 1.0
CB A:ALA129 4.1 14.2 1.0
C A:ALA129 4.1 11.8 1.0
O A:HOH509 4.1 24.2 1.0
C2 A:F9F308 4.1 14.2 0.8
CA A:ALA129 4.2 10.9 1.0
CA B:PRO18 4.2 12.8 1.0
C6 A:F9F308 4.5 15.1 0.8
CG1 A:ILE153 4.8 19.2 1.0
CZ A:PHE212 4.8 13.9 1.0
CD1 A:ILE153 4.9 23.1 1.0
N B:GLN19 4.9 9.9 1.0

Fluorine binding site 2 out of 3 in 7kh6

Go back to Fluorine Binding Sites List in 7kh6
Fluorine binding site 2 out of 3 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:14.9
occ:0.82
 F10 A:F9F308 0.0 14.9 0.8
C8 A:F9F308 1.3 17.0 0.8
F9F A:F9F308 2.1 16.1 0.8
F11 A:F9F308 2.1 17.9 0.8
O7 A:F9F308 2.2 17.2 0.8
C1 A:F9F308 2.9 15.4 0.8
C2 A:F9F308 2.9 14.2 0.8
O A:HOH525 3.2 14.9 1.0
CD2 A:LEU127 3.4 13.5 1.0
CA A:ALA129 3.4 10.9 1.0
CD1 A:ILE153 3.5 23.1 1.0
CG1 A:ILE153 3.6 19.2 1.0
O A:ALA129 3.6 12.9 1.0
CB A:ALA129 3.6 14.2 1.0
C A:ALA129 4.0 11.8 1.0
C6 A:F9F308 4.1 15.1 0.8
C3 A:F9F308 4.2 15.1 0.8
O A:HOH518 4.3 25.3 1.0
O B:HOH722 4.5 13.9 1.0
N A:ALA129 4.6 10.1 1.0
CG A:LEU127 4.6 11.9 1.0
CD1 A:LEU127 4.7 13.9 1.0
O A:HOH665 4.8 19.1 1.0
CB A:ILE153 4.9 18.6 1.0
O A:VAL128 4.9 11.4 1.0

Fluorine binding site 3 out of 3 in 7kh6

Go back to Fluorine Binding Sites List in 7kh6
Fluorine binding site 3 out of 3 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:17.9
occ:0.82
 F11 A:F9F308 0.0 17.9 0.8
C8 A:F9F308 1.3 17.0 0.8
F10 A:F9F308 2.1 14.9 0.8
F9F A:F9F308 2.2 16.1 0.8
O7 A:F9F308 2.2 17.2 0.8
C2 A:F9F308 2.9 14.2 0.8
C1 A:F9F308 2.9 15.4 0.8
O A:HOH665 3.2 19.1 1.0
CD1 A:ILE153 3.4 23.1 1.0
O B:HOH722 3.6 13.9 1.0
CG1 A:ILE153 3.8 19.2 1.0
CZ A:PHE212 3.8 13.9 1.0
O A:HOH525 4.0 14.9 1.0
CD2 A:LEU177 4.1 25.2 1.0
CE1 A:PHE212 4.1 15.6 1.0
C3 A:F9F308 4.2 15.1 0.8
C6 A:F9F308 4.2 15.1 0.8
CG2 A:ILE153 4.3 20.6 1.0
CG A:LEU177 4.5 22.3 1.0
CD1 A:LEU177 4.5 20.0 1.0
CB A:ILE153 4.6 18.6 1.0
CE2 A:PHE212 4.7 16.3 1.0
O A:HOH509 5.0 24.2 1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site. To Be Published.
Page generated: Fri Nov 5 13:12:58 2021

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