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Fluorine in PDB 6oa7: Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol

Enzymatic activity of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol

All present enzymatic activity of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol, PDB code: 6oa7 was solved by B.V.Plapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.43 / 1.10
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.410, 51.450, 92.550, 91.90, 103.07, 110.22
R / Rfree (%) 11.3 / 13.1

Other elements in 6oa7:

The structure of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol (pdb code 6oa7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol, PDB code: 6oa7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6oa7

Go back to Fluorine Binding Sites List in 6oa7
Fluorine binding site 1 out of 6 in the Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:19.9
occ:1.00
 F1 A:ETF404 0.0 19.9 1.0
C1 A:ETF404 1.4 16.9 1.0
F3 A:ETF404 2.0 18.2 1.0
F2 A:ETF404 2.3 20.8 1.0
C2 A:ETF404 2.4 13.3 1.0
O A:ETF404 2.9 11.8 1.0
C3N A:NAJ403 3.1 9.1 1.0
C2N A:NAJ403 3.2 8.9 1.0
CG2 A:VAL294 3.2 12.2 1.0
OG A:SER48 3.3 10.6 1.0
C7N A:NAJ403 3.6 8.9 1.0
C4N A:NAJ403 3.6 10.4 1.0
N1N A:NAJ403 3.7 8.4 1.0
O7N A:NAJ403 3.9 9.5 1.0
CB A:SER48 4.2 10.2 1.0
C5N A:NAJ403 4.2 9.8 1.0
C6N A:NAJ403 4.2 9.1 1.0
N7N A:NAJ403 4.3 9.0 1.0
O2D A:NAJ403 4.5 9.6 1.0
C1D A:NAJ403 4.6 8.6 1.0
CB A:VAL294 4.7 11.0 1.0
CD1 A:LEU116 4.8 14.0 0.8
ZN A:ZN401 4.8 10.7 0.8
CE1 A:PHE93 5.0 10.0 1.0

Fluorine binding site 2 out of 6 in 6oa7

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Fluorine binding site 2 out of 6 in the Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:20.8
occ:1.00
 F2 A:ETF404 0.0 20.8 1.0
C1 A:ETF404 1.3 16.9 1.0
F3 A:ETF404 2.1 18.2 1.0
F1 A:ETF404 2.3 19.9 1.0
C2 A:ETF404 2.3 13.3 1.0
CD1 A:LEU116 3.1 14.0 0.8
CE1 A:PHE93 3.2 10.0 1.0
CD2 A:LEU116 3.4 15.1 0.2
O A:ETF404 3.6 11.8 1.0
CD1 A:PHE93 3.7 9.5 1.0
CZ A:PHE93 3.9 10.7 1.0
CD1 A:LEU141 4.2 12.8 1.0
O7N A:NAJ403 4.3 9.5 1.0
CG A:LEU116 4.3 14.4 0.2
CG A:LEU116 4.4 11.4 0.8
C7N A:NAJ403 4.6 8.9 1.0
C3N A:NAJ403 4.6 9.1 1.0
CG2 A:ILE318 4.7 10.1 1.0
CG A:PHE93 4.7 9.2 1.0
OG A:SER48 4.8 10.6 1.0
CE2 A:PHE93 4.8 10.8 1.0
C4N A:NAJ403 4.8 10.4 1.0
CD1 A:ILE318 4.9 14.6 1.0

Fluorine binding site 3 out of 6 in 6oa7

Go back to Fluorine Binding Sites List in 6oa7
Fluorine binding site 3 out of 6 in the Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:18.2
occ:1.00
 F3 A:ETF404 0.0 18.2 1.0
C1 A:ETF404 1.3 16.9 1.0
F1 A:ETF404 2.0 19.9 1.0
F2 A:ETF404 2.1 20.8 1.0
C2 A:ETF404 2.3 13.3 1.0
O A:ETF404 2.8 11.8 1.0
OG A:SER48 3.1 10.6 1.0
CB A:SER48 3.2 10.2 1.0
CD1 A:LEU141 4.3 12.8 1.0
CG2 A:VAL294 4.3 12.2 1.0
CD1 A:LEU116 4.5 14.0 0.8
ZN A:ZN401 4.6 10.7 0.8
CA A:SER48 4.6 10.0 1.0
NE2 A:HIS67 4.7 12.1 1.0
CE1 A:PHE93 4.9 10.0 1.0
C3N A:NAJ403 5.0 9.1 1.0
CE1 A:HIS67 5.0 11.6 1.0
CD2 A:LEU116 5.0 15.1 0.2

Fluorine binding site 4 out of 6 in 6oa7

Go back to Fluorine Binding Sites List in 6oa7
Fluorine binding site 4 out of 6 in the Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:23.1
occ:1.00
 F1 B:ETF404 0.0 23.1 1.0
C1 B:ETF404 1.3 19.2 1.0
F3 B:ETF404 2.0 20.3 1.0
F2 B:ETF404 2.3 23.6 1.0
C2 B:ETF404 2.4 15.8 1.0
O B:ETF404 2.9 14.6 1.0
C3N B:NAJ403 3.1 10.4 1.0
C2N B:NAJ403 3.2 10.1 1.0
CG2 B:VAL294 3.3 15.0 1.0
OG B:SER48 3.3 12.9 1.0
C7N B:NAJ403 3.5 10.2 1.0
C4N B:NAJ403 3.6 12.6 1.0
N1N B:NAJ403 3.8 10.4 1.0
O7N B:NAJ403 3.8 10.8 1.0
C5N B:NAJ403 4.2 11.5 1.0
CB B:SER48 4.2 12.4 1.0
C6N B:NAJ403 4.3 10.9 1.0
N7N B:NAJ403 4.3 10.8 1.0
O2D B:NAJ403 4.5 11.4 1.0
C1D B:NAJ403 4.6 10.1 1.0
CB B:VAL294 4.7 13.5 1.0
ZN B:ZN401 4.8 13.7 0.9
CD1 B:LEU116 4.9 16.9 0.8
CE1 B:PHE93 4.9 12.1 1.0

Fluorine binding site 5 out of 6 in 6oa7

Go back to Fluorine Binding Sites List in 6oa7
Fluorine binding site 5 out of 6 in the Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:23.6
occ:1.00
 F2 B:ETF404 0.0 23.6 1.0
C1 B:ETF404 1.3 19.2 1.0
F3 B:ETF404 2.1 20.3 1.0
F1 B:ETF404 2.3 23.1 1.0
C2 B:ETF404 2.3 15.8 1.0
CE1 B:PHE93 3.1 12.1 1.0
CD1 B:LEU116 3.2 16.9 0.8
O B:ETF404 3.6 14.6 1.0
CD1 B:PHE93 3.7 11.3 1.0
CD1 B:LEU116 3.8 15.6 0.2
CZ B:PHE93 3.8 12.6 1.0
CD2 B:LEU116 4.1 15.0 0.2
O7N B:NAJ403 4.2 10.8 1.0
CD1 B:LEU141 4.3 15.5 1.0
CG B:LEU116 4.5 16.1 0.8
CG2 B:ILE318 4.5 11.9 1.0
C7N B:NAJ403 4.6 10.2 1.0
CG B:LEU116 4.6 15.0 0.2
C3N B:NAJ403 4.7 10.4 1.0
CG B:PHE93 4.8 11.0 1.0
C4N B:NAJ403 4.8 12.6 1.0
CD1 B:ILE318 4.8 16.4 1.0
CE2 B:PHE93 4.8 12.7 1.0
OG B:SER48 4.8 12.9 1.0

Fluorine binding site 6 out of 6 in 6oa7

Go back to Fluorine Binding Sites List in 6oa7
Fluorine binding site 6 out of 6 in the Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Horse Liver L57F Alcohol Dehydrogenase E Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:20.3
occ:1.00
 F3 B:ETF404 0.0 20.3 1.0
C1 B:ETF404 1.3 19.2 1.0
F1 B:ETF404 2.0 23.1 1.0
F2 B:ETF404 2.1 23.6 1.0
C2 B:ETF404 2.3 15.8 1.0
O B:ETF404 2.9 14.6 1.0
OG B:SER48 3.1 12.9 1.0
CB B:SER48 3.2 12.4 1.0
CD1 B:LEU116 4.3 15.6 0.2
CG2 B:VAL294 4.3 15.0 1.0
CD1 B:LEU141 4.4 15.5 1.0
CD1 B:LEU116 4.6 16.9 0.8
ZN B:ZN401 4.6 13.7 0.9
CA B:SER48 4.6 12.1 1.0
NE2 B:HIS67 4.7 14.6 1.0
CE1 B:PHE93 4.9 12.1 1.0
C3N B:NAJ403 5.0 10.4 1.0

Reference:

B.V.Plapp, K.Kim. Substitutions of Amino Acid Residues in the Substrate Binding Site of Horse Liver Alcohol Dehydrogenase Have Small Effects on Structure But Significantly Affect Catalysis of Hydrogen Transfer. To Be Published.
Page generated: Thu Aug 1 23:24:24 2024

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