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Fluorine in PDB 1axe: Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol

Enzymatic activity of Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol

All present enzymatic activity of Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol:
1.1.1.1;

Protein crystallography data

The structure of Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol, PDB code: 1axe was solved by T.D.Colby, J.K.Chin, B.M.Goldstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.00
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 51.820, 44.580, 93.280, 103.10, 87.59, 70.55
R / Rfree (%) 20.3 / 26.9

Other elements in 1axe:

The structure of Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol (pdb code 1axe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol, PDB code: 1axe:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1axe

Go back to Fluorine Binding Sites List in 1axe
Fluorine binding site 1 out of 6 in the Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol


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 the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:32.2
occ:1.00
 F1 A:ETF404 0.0 32.2 1.0
C1 A:ETF404 1.3 28.1 1.0
F3 A:ETF404 2.1 32.4 1.0
F2 A:ETF404 2.1 27.5 1.0
C2 A:ETF404 2.4 26.8 1.0
O A:ETF404 3.0 22.8 1.0
CZ3 A:TRP93 3.4 24.6 1.0
CD1 A:LEU141 3.4 16.5 1.0
CE3 A:TRP93 3.6 23.0 1.0
CH2 A:TRP93 3.8 24.9 1.0
CD2 A:TRP93 4.2 23.9 1.0
CD1 A:LEU116 4.3 18.9 1.0
CB A:SER48 4.3 11.3 1.0
OG A:SER48 4.4 18.1 1.0
CZ2 A:TRP93 4.4 22.2 1.0
NE2 A:HIS67 4.5 17.9 1.0
CE2 A:TRP93 4.5 22.4 1.0
CD2 A:LEU116 4.6 17.3 1.0
CD2 A:HIS67 4.6 15.2 1.0
CG A:LEU141 4.7 11.4 1.0
ZN A:ZN401 4.9 23.6 1.0
CD2 A:LEU141 4.9 15.4 1.0
CD2 A:LEU57 4.9 21.5 1.0

Fluorine binding site 2 out of 6 in 1axe

Go back to Fluorine Binding Sites List in 1axe
Fluorine binding site 2 out of 6 in the Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol


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 the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:27.5
occ:1.00
 F2 A:ETF404 0.0 27.5 1.0
C1 A:ETF404 1.3 28.1 1.0
F1 A:ETF404 2.1 32.2 1.0
F3 A:ETF404 2.2 32.4 1.0
C2 A:ETF404 2.3 26.8 1.0
OG A:SER48 2.7 18.1 1.0
O A:ETF404 2.7 22.8 1.0
CB A:SER48 3.0 11.3 1.0
CG2 A:VAL294 3.4 10.9 1.0
O2D A:NAD403 4.3 14.2 1.0
CA A:SER48 4.3 11.6 1.0
CD2 A:LEU57 4.3 21.5 1.0
CB A:VAL294 4.6 17.1 1.0
C2N A:NAD403 4.7 3.0 1.0
ZN A:ZN401 4.7 23.6 1.0
CG1 A:VAL294 4.8 14.2 1.0
N1N A:NAD403 4.8 5.5 1.0
C3N A:NAD403 4.8 6.7 1.0
C4N A:NAD403 5.0 8.1 1.0
C6N A:NAD403 5.0 7.3 1.0
CD1 A:LEU116 5.0 18.9 1.0

Fluorine binding site 3 out of 6 in 1axe

Go back to Fluorine Binding Sites List in 1axe
Fluorine binding site 3 out of 6 in the Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol


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 the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:32.4
occ:1.00
 F3 A:ETF404 0.0 32.4 1.0
C1 A:ETF404 1.3 28.1 1.0
F1 A:ETF404 2.1 32.2 1.0
F2 A:ETF404 2.2 27.5 1.0
C2 A:ETF404 2.2 26.8 1.0
CH2 A:TRP93 3.4 24.9 1.0
O A:ETF404 3.4 22.8 1.0
CZ3 A:TRP93 3.5 24.6 1.0
CG2 A:VAL294 3.9 10.9 1.0
C3N A:NAD403 3.9 6.7 1.0
C7N A:NAD403 3.9 5.7 1.0
O7N A:NAD403 4.0 13.2 1.0
CD2 A:LEU116 4.1 17.3 1.0
C4N A:NAD403 4.3 8.1 1.0
C2N A:NAD403 4.3 3.0 1.0
CZ2 A:TRP93 4.3 22.2 1.0
CE3 A:TRP93 4.4 23.0 1.0
OG A:SER48 4.4 18.1 1.0
N7N A:NAD403 4.6 12.4 1.0
CD1 A:LEU116 4.7 18.9 1.0
CD1 A:ILE318 4.7 10.9 1.0
C5N A:NAD403 5.0 3.0 1.0
N1N A:NAD403 5.0 5.5 1.0
CB A:SER48 5.0 11.3 1.0

Fluorine binding site 4 out of 6 in 1axe

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Fluorine binding site 4 out of 6 in the Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:37.8
occ:1.00
 F1 B:ETF404 0.0 37.8 1.0
C1 B:ETF404 1.3 34.9 1.0
F2 B:ETF404 2.1 39.9 1.0
F3 B:ETF404 2.2 38.0 1.0
C2 B:ETF404 2.3 31.0 1.0
CZ3 B:TRP93 2.9 7.7 1.0
CH2 B:TRP93 3.4 6.9 1.0
O B:ETF404 3.4 23.8 1.0
CE3 B:TRP93 3.5 11.4 1.0
CD2 B:LEU116 3.8 22.6 1.0
CD1 B:LEU116 4.2 25.8 1.0
CD1 B:LEU141 4.2 21.9 1.0
CZ2 B:TRP93 4.3 11.7 1.0
CD2 B:TRP93 4.4 12.4 1.0
CG B:LEU116 4.6 25.9 1.0
OG B:SER48 4.6 16.1 1.0
O7N B:NAD403 4.6 13.8 1.0
CE2 B:TRP93 4.7 13.6 1.0
C3N B:NAD403 4.8 13.1 1.0
CG2 B:VAL294 4.8 20.4 1.0
C7N B:NAD403 4.8 12.9 1.0
CD1 B:ILE318 4.9 16.7 1.0
C4N B:NAD403 5.0 14.0 1.0
CB B:SER48 5.0 16.6 1.0

Fluorine binding site 5 out of 6 in 1axe

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Fluorine binding site 5 out of 6 in the Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:39.9
occ:1.00
 F2 B:ETF404 0.0 39.9 1.0
C1 B:ETF404 1.3 34.9 1.0
F1 B:ETF404 2.1 37.8 1.0
F3 B:ETF404 2.2 38.0 1.0
C2 B:ETF404 2.3 31.0 1.0
O B:ETF404 2.5 23.8 1.0
CB B:SER48 3.2 16.6 1.0
OG B:SER48 3.4 16.1 1.0
CD1 B:LEU141 3.7 21.9 1.0
NE2 B:HIS67 4.0 25.3 1.0
CE1 B:HIS67 4.0 21.1 1.0
ZN B:ZN401 4.2 25.0 1.0
CZ3 B:TRP93 4.4 7.7 1.0
CD2 B:LEU57 4.4 21.5 1.0
CD2 B:HIS67 4.5 20.9 1.0
ND1 B:HIS67 4.5 21.7 1.0
CE3 B:TRP93 4.5 11.4 1.0
CA B:SER48 4.7 16.0 1.0
CH2 B:TRP93 4.8 6.9 1.0
CG B:HIS67 4.8 20.2 1.0
CD2 B:TRP93 4.9 12.4 1.0
CZ B:PHE140 4.9 19.9 1.0
CG B:LEU141 4.9 22.3 1.0
CD1 B:LEU116 5.0 25.8 1.0

Fluorine binding site 6 out of 6 in 1axe

Go back to Fluorine Binding Sites List in 1axe
Fluorine binding site 6 out of 6 in the Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Active-Site Mutant PHE93->Trp of Horse Liver Alcohol Dehydrogenase in Complex with Nad and Inhibitor Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:38.0
occ:1.00
 F3 B:ETF404 0.0 38.0 1.0
C1 B:ETF404 1.3 34.9 1.0
F1 B:ETF404 2.2 37.8 1.0
F2 B:ETF404 2.2 39.9 1.0
C2 B:ETF404 2.3 31.0 1.0
O B:ETF404 2.8 23.8 1.0
OG B:SER48 2.8 16.1 1.0
CG2 B:VAL294 3.1 20.4 1.0
CB B:SER48 3.4 16.6 1.0
C2N B:NAD403 4.1 11.1 1.0
O2D B:NAD403 4.2 13.0 1.0
N1N B:NAD403 4.3 16.5 1.0
C3N B:NAD403 4.3 13.1 1.0
CB B:VAL294 4.4 20.0 1.0
C4N B:NAD403 4.6 14.0 1.0
CD2 B:LEU57 4.6 21.5 1.0
C6N B:NAD403 4.6 11.2 1.0
CG1 B:VAL294 4.7 20.5 1.0
C1D B:NAD403 4.8 12.6 1.0
C5N B:NAD403 4.8 12.9 1.0
CA B:SER48 4.8 16.0 1.0
C7N B:NAD403 4.8 12.9 1.0
ZN B:ZN401 4.9 25.0 1.0
C2D B:NAD403 4.9 15.7 1.0
CZ3 B:TRP93 5.0 7.7 1.0

Reference:

B.J.Bahnson, T.D.Colby, J.K.Chin, B.M.Goldstein, J.P.Klinman. A Link Between Protein Structure and Enzyme Catalyzed Hydrogen Tunneling. Proc.Natl.Acad.Sci.Usa V. 94 12797 1997.
ISSN: ISSN 0027-8424
PubMed: 9371755
DOI: 10.1073/PNAS.94.24.12797
Page generated: Mon Jul 14 10:21:08 2025

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