Fluorine in PDB 7ziw: X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4)

Enzymatic activity of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4)

All present enzymatic activity of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4):
3.8.1.5;

Protein crystallography data

The structure of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4), PDB code: 7ziw was solved by M.Tarnawski, J.Kompa, K.Johnsson, J.Hiblot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.68 / 1.99
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.171, 49.795, 78.718, 71.51, 89.95, 67.99
R / Rfree (%) 24.8 / 27.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4) (pdb code 7ziw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4), PDB code: 7ziw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7ziw

Go back to Fluorine Binding Sites List in 7ziw
Fluorine binding site 1 out of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:52.6
occ:1.00
 F A:IYE301 0.0 52.6 1.0
C9 A:IYE301 1.3 46.3 1.0
F2 A:IYE301 2.1 46.9 1.0
F1 A:IYE301 2.1 41.8 1.0
S A:IYE301 2.6 42.9 1.0
O4 A:IYE301 2.9 50.8 1.0
O3 A:IYE301 3.0 41.8 1.0
CD1 A:LEU209 3.5 57.4 1.0
CB A:LEU209 3.7 43.1 1.0
CD2 A:LEU209 3.7 51.3 1.0
CG A:LEU209 3.8 49.4 1.0
NE1 A:TRP107 3.8 37.1 1.0
CA A:PRO206 3.8 32.5 1.0
N1 A:IYE301 3.9 45.0 1.0
O A:PHE205 4.2 35.8 1.0
N A:PRO206 4.3 34.0 1.0
CE2 A:PHE149 4.4 39.5 1.0
CB A:PRO206 4.4 33.2 1.0
C A:PHE205 4.5 34.0 1.0
C8 A:IYE301 4.5 50.4 1.0
CE2 A:TRP107 4.6 33.9 1.0
CD1 A:TRP107 4.7 34.2 1.0
CA A:LEU209 4.7 41.0 1.0
CH2 A:TRP141 4.8 40.1 1.0
CG A:PRO206 4.8 36.8 1.0
C A:PRO206 4.8 32.2 1.0
CZ2 A:TRP107 4.9 34.5 1.0
O A:PRO206 4.9 27.1 1.0

Fluorine binding site 2 out of 6 in 7ziw

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Fluorine binding site 2 out of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:41.8
occ:1.00
 F1 A:IYE301 0.0 41.8 1.0
C9 A:IYE301 1.3 46.3 1.0
F2 A:IYE301 2.1 46.9 1.0
F A:IYE301 2.1 52.6 1.0
S A:IYE301 2.6 42.9 1.0
O3 A:IYE301 2.9 41.8 1.0
C8 A:IYE301 3.1 50.4 1.0
N1 A:IYE301 3.1 45.0 1.0
CH2 A:TRP141 3.2 40.1 1.0
CE2 A:PHE149 3.4 39.5 1.0
CZ2 A:TRP141 3.7 45.7 1.0
O4 A:IYE301 3.7 50.8 1.0
CZ A:PHE149 3.9 41.2 1.0
CD2 A:LEU209 4.1 51.3 1.0
C7 A:IYE301 4.1 50.0 1.0
CZ3 A:TRP141 4.2 40.8 1.0
CD2 A:PHE149 4.3 39.6 1.0
CD1 A:LEU209 4.4 57.4 1.0
CD2 A:LEU246 4.6 34.5 1.0
C5 A:IYE301 4.7 48.4 1.0
CG A:LEU209 4.7 49.4 1.0
C6 A:IYE301 4.9 46.6 1.0
CD1 A:LEU246 4.9 37.4 1.0
CG A:LEU246 4.9 36.5 1.0
OD2 A:ASP106 5.0 36.1 1.0
CE1 A:PHE149 5.0 37.6 1.0

Fluorine binding site 3 out of 6 in 7ziw

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Fluorine binding site 3 out of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:46.9
occ:1.00
 F2 A:IYE301 0.0 46.9 1.0
C9 A:IYE301 1.3 46.3 1.0
F A:IYE301 2.1 52.6 1.0
F1 A:IYE301 2.1 41.8 1.0
S A:IYE301 2.6 42.9 1.0
O4 A:IYE301 3.0 50.8 1.0
N1 A:IYE301 3.0 45.0 1.0
CD1 A:LEU246 3.5 37.4 1.0
C8 A:IYE301 3.5 50.4 1.0
CD1 A:LEU209 3.6 57.4 1.0
OD2 A:ASP106 3.7 36.1 1.0
O3 A:IYE301 3.7 41.8 1.0
CD2 A:LEU246 3.8 34.5 1.0
CG A:LEU246 4.0 36.5 1.0
NE1 A:TRP107 4.3 37.1 1.0
CH2 A:TRP141 4.4 40.1 1.0
CG A:ASP106 4.5 35.8 1.0
CD2 A:LEU209 4.5 51.3 1.0
CG A:LEU209 4.6 49.4 1.0
CD1 A:TRP107 4.7 34.2 1.0
OD1 A:ASP106 4.8 35.5 1.0
CG1 A:ILE132 4.8 36.8 1.0
C7 A:IYE301 5.0 50.0 1.0
CB A:LEU209 5.0 43.1 1.0

Fluorine binding site 4 out of 6 in 7ziw

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Fluorine binding site 4 out of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:53.8
occ:1.00
 F B:IYE301 0.0 53.8 1.0
C9 B:IYE301 1.3 46.3 1.0
F2 B:IYE301 2.1 44.0 1.0
F1 B:IYE301 2.1 42.6 1.0
S B:IYE301 2.6 44.0 1.0
O3 B:IYE301 2.9 38.6 1.0
O4 B:IYE301 3.0 46.9 1.0
CD2 B:LEU209 3.6 48.8 1.0
CB B:LEU209 3.8 39.3 1.0
CD1 B:LEU209 3.9 49.9 1.0
N1 B:IYE301 3.9 43.1 1.0
CG B:LEU209 3.9 45.2 1.0
CE2 B:PHE149 4.0 39.7 1.0
CA B:PRO206 4.0 33.6 1.0
NE1 B:TRP107 4.1 46.2 1.0
CH2 B:TRP141 4.4 35.5 1.0
CB B:PRO206 4.5 33.0 1.0
C8 B:IYE301 4.5 45.4 1.0
O B:PHE205 4.5 37.8 1.0
N B:PRO206 4.6 36.2 1.0
CD2 B:PHE149 4.7 40.7 1.0
C B:PHE205 4.9 37.2 1.0
CZ2 B:TRP141 4.9 36.2 1.0
CD1 B:TRP107 4.9 41.1 1.0
CA B:LEU209 4.9 37.6 1.0
CZ B:PHE149 4.9 37.9 1.0
CE2 B:TRP107 5.0 46.2 1.0
O B:PRO206 5.0 33.8 1.0
CG B:PRO206 5.0 36.1 1.0

Fluorine binding site 5 out of 6 in 7ziw

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Fluorine binding site 5 out of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:42.6
occ:1.00
 F1 B:IYE301 0.0 42.6 1.0
C9 B:IYE301 1.3 46.3 1.0
F B:IYE301 2.1 53.8 1.0
F2 B:IYE301 2.1 44.0 1.0
S B:IYE301 2.6 44.0 1.0
O3 B:IYE301 3.0 38.6 1.0
C8 B:IYE301 3.0 45.4 1.0
N1 B:IYE301 3.0 43.1 1.0
CH2 B:TRP141 3.1 35.5 1.0
CE2 B:PHE149 3.4 39.7 1.0
CZ2 B:TRP141 3.5 36.2 1.0
O4 B:IYE301 3.7 46.9 1.0
CZ B:PHE149 3.9 37.9 1.0
CZ3 B:TRP141 4.2 41.9 1.0
CD2 B:LEU246 4.2 34.9 1.0
CD2 B:LEU209 4.3 48.8 1.0
C7 B:IYE301 4.4 43.5 1.0
CD2 B:PHE149 4.4 40.7 1.0
C5 B:IYE301 4.6 41.0 1.0
CG B:LEU246 4.6 35.7 1.0
CD1 B:LEU246 4.8 32.0 1.0
OD1 B:ASP106 4.8 30.5 1.0
CD1 B:LEU209 4.8 49.9 1.0
CE2 B:TRP141 4.9 38.9 1.0

Fluorine binding site 6 out of 6 in 7ziw

Go back to Fluorine Binding Sites List in 7ziw
Fluorine binding site 6 out of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Tmr-T4) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:44.0
occ:1.00
 F2 B:IYE301 0.0 44.0 1.0
C9 B:IYE301 1.3 46.3 1.0
F B:IYE301 2.1 53.8 1.0
F1 B:IYE301 2.1 42.6 1.0
S B:IYE301 2.6 44.0 1.0
O4 B:IYE301 2.9 46.9 1.0
N1 B:IYE301 3.2 43.1 1.0
OD1 B:ASP106 3.6 30.5 1.0
CD1 B:LEU246 3.6 32.0 1.0
CD2 B:LEU246 3.6 34.9 1.0
CD1 B:ILE132 3.7 36.3 1.0
O3 B:IYE301 3.7 38.6 1.0
C8 B:IYE301 3.9 45.4 1.0
CG B:LEU246 4.0 35.7 1.0
CD1 B:LEU209 4.1 49.9 1.0
NE1 B:TRP107 4.2 46.2 1.0
CG B:ASP106 4.4 40.4 1.0
CH2 B:TRP141 4.4 35.5 1.0
CD1 B:TRP107 4.6 41.1 1.0
OD2 B:ASP106 4.6 38.2 1.0
CD2 B:LEU209 4.7 48.8 1.0
CG B:LEU209 4.9 45.2 1.0

Reference:

M.Tarnawski, J.Kompa, K.Johnsson, J.Hiblot. X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7 Bound to A Butyltrifluoromethanesulfonamide Tetramethylrhodamine Ligand (Fsam(4)-Tmr) To Be Published.
Page generated: Tue Apr 25 20:05:00 2023

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