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Fluorine in PDB 1a71: Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol

Enzymatic activity of Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol

All present enzymatic activity of Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol:
1.1.1.1;

Protein crystallography data

The structure of Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol, PDB code: 1a71 was solved by T.D.Colby, B.J.Bahnson, J.K.Chin, J.P.Klinman, 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 (°) 50.600, 44.100, 92.600, 103.00, 87.90, 70.70
R / Rfree (%) 19.9 / 28.8

Other elements in 1a71:

The structure of Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala 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 Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol (pdb code 1a71). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol, PDB code: 1a71:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1a71

Go back to Fluorine Binding Sites List in 1a71
Fluorine binding site 1 out of 6 in the Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala 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 Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:29.0
occ:1.00
F1 A:ETF404 0.0 29.0 1.0
C1 A:ETF404 1.3 24.7 1.0
F3 A:ETF404 2.1 28.7 1.0
F2 A:ETF404 2.1 32.6 1.0
C2 A:ETF404 2.4 20.9 1.0
O A:ETF404 2.7 17.9 1.0
OG A:SER48 2.7 19.2 1.0
CB A:SER48 3.2 18.8 1.0
CG2 A:VAL294 3.4 13.1 1.0
CD2 A:LEU57 4.1 15.9 1.0
O2D A:NAD403 4.3 19.0 1.0
C2N A:NAD403 4.4 12.0 1.0
C3N A:NAD403 4.4 10.4 1.0
CA A:SER48 4.5 18.5 1.0
CB A:VAL294 4.6 13.4 1.0
ZN A:ZN401 4.7 24.3 1.0
N1N A:NAD403 4.7 12.3 1.0
C4N A:NAD403 4.8 12.2 1.0
CD1 A:LEU116 4.8 23.0 1.0
CG1 A:VAL294 4.8 19.6 1.0
C7N A:NAD403 4.9 11.7 1.0

Fluorine binding site 2 out of 6 in 1a71

Go back to Fluorine Binding Sites List in 1a71
Fluorine binding site 2 out of 6 in the Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala 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 Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:32.6
occ:1.00
F2 A:ETF404 0.0 32.6 1.0
C1 A:ETF404 1.3 24.7 1.0
F1 A:ETF404 2.1 29.0 1.0
F3 A:ETF404 2.2 28.7 1.0
C2 A:ETF404 2.4 20.9 1.0
CZ3 A:TRP93 3.0 22.9 1.0
CH2 A:TRP93 3.4 20.3 1.0
O A:ETF404 3.5 17.9 1.0
CD2 A:LEU116 3.7 17.5 1.0
CE3 A:TRP93 3.7 22.7 1.0
CD1 A:LEU116 3.8 23.0 1.0
CZ2 A:TRP93 4.2 19.5 1.0
O7N A:NAD403 4.3 12.8 1.0
CG A:LEU116 4.4 20.1 1.0
C7N A:NAD403 4.5 11.7 1.0
CD2 A:TRP93 4.5 18.8 1.0
CD1 A:LEU141 4.5 14.9 1.0
C3N A:NAD403 4.6 10.4 1.0
OG A:SER48 4.7 19.2 1.0
CE2 A:TRP93 4.7 18.2 1.0
CG2 A:VAL294 4.7 13.1 1.0
C4N A:NAD403 5.0 12.2 1.0

Fluorine binding site 3 out of 6 in 1a71

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Fluorine binding site 3 out of 6 in the Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala 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 Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:28.7
occ:1.00
F3 A:ETF404 0.0 28.7 1.0
C1 A:ETF404 1.3 24.7 1.0
F1 A:ETF404 2.1 29.0 1.0
F2 A:ETF404 2.2 32.6 1.0
C2 A:ETF404 2.3 20.9 1.0
O A:ETF404 3.1 17.9 1.0
CD1 A:LEU141 3.2 14.9 1.0
CB A:SER48 3.7 18.8 1.0
OG A:SER48 3.9 19.2 1.0
CD2 A:LEU57 4.1 15.9 1.0
NE2 A:HIS67 4.1 19.7 1.0
CE3 A:TRP93 4.2 22.7 1.0
CZ3 A:TRP93 4.2 22.9 1.0
CD1 A:LEU116 4.2 23.0 1.0
CE1 A:HIS67 4.3 18.5 1.0
CD2 A:HIS67 4.3 14.5 1.0
CZ A:PHE140 4.4 18.8 1.0
CG A:LEU141 4.5 13.9 1.0
ZN A:ZN401 4.5 24.3 1.0
CD2 A:TRP93 4.6 18.8 1.0
CH2 A:TRP93 4.6 20.3 1.0
ND1 A:HIS67 4.7 17.2 1.0
CG A:HIS67 4.7 16.5 1.0
CE2 A:PHE140 4.8 19.4 1.0
CD2 A:LEU141 4.8 15.3 1.0

Fluorine binding site 4 out of 6 in 1a71

Go back to Fluorine Binding Sites List in 1a71
Fluorine binding site 4 out of 6 in the Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala 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 Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:31.8
occ:1.00
F1 B:ETF404 0.0 31.8 1.0
C1 B:ETF404 1.4 27.6 1.0
F3 B:ETF404 2.1 28.5 1.0
F2 B:ETF404 2.2 32.1 1.0
C2 B:ETF404 2.4 25.2 1.0
CZ3 B:TRP93 3.3 21.9 1.0
O B:ETF404 3.6 25.4 1.0
CE3 B:TRP93 3.7 22.5 1.0
CD2 B:LEU116 3.8 26.0 1.0
CH2 B:TRP93 3.8 21.5 1.0
CD1 B:LEU141 3.9 20.4 1.0
CD1 B:LEU116 3.9 23.8 1.0
CG B:LEU116 4.5 24.0 1.0
CD2 B:TRP93 4.5 22.1 1.0
OG B:SER48 4.5 12.7 1.0
CZ2 B:TRP93 4.6 21.6 1.0
CG2 B:VAL294 4.8 19.0 1.0
CB B:SER48 4.8 15.1 1.0
CD2 B:LEU57 4.8 16.6 1.0
CE2 B:TRP93 4.9 20.2 1.0

Fluorine binding site 5 out of 6 in 1a71

Go back to Fluorine Binding Sites List in 1a71
Fluorine binding site 5 out of 6 in the Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala 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 Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:32.1
occ:1.00
F2 B:ETF404 0.0 32.1 1.0
C1 B:ETF404 1.3 27.6 1.0
F3 B:ETF404 2.2 28.5 1.0
F1 B:ETF404 2.2 31.8 1.0
C2 B:ETF404 2.3 25.2 1.0
O B:ETF404 2.6 25.4 1.0
CB B:SER48 3.1 15.1 1.0
OG B:SER48 3.4 12.7 1.0
CD1 B:LEU141 3.7 20.4 1.0
NE2 B:HIS67 3.7 23.5 1.0
CE1 B:HIS67 3.7 21.1 1.0
ZN B:ZN401 4.0 25.1 1.0
CD2 B:HIS67 4.1 22.1 1.0
ND1 B:HIS67 4.1 20.6 1.0
CD2 B:LEU57 4.3 16.6 1.0
CG B:HIS67 4.4 19.0 1.0
CZ B:PHE140 4.5 19.1 1.0
CE2 B:PHE140 4.5 18.9 1.0
CA B:SER48 4.6 19.3 1.0
CE3 B:TRP93 4.6 22.5 1.0
CZ3 B:TRP93 4.7 21.9 1.0
CD2 B:TRP93 4.8 22.1 1.0
CH2 B:TRP93 4.9 21.5 1.0
CG B:LEU141 5.0 16.6 1.0
C B:SER48 5.0 18.3 1.0

Fluorine binding site 6 out of 6 in 1a71

Go back to Fluorine Binding Sites List in 1a71
Fluorine binding site 6 out of 6 in the Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala 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 Ternary Complex of An Active Site Double Mutant of Horse Liver Alcohol Dehydrogenase, PHE93=>Trp, VAL203=>Ala with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:28.5
occ:1.00
F3 B:ETF404 0.0 28.5 1.0
C1 B:ETF404 1.3 27.6 1.0
F1 B:ETF404 2.1 31.8 1.0
F2 B:ETF404 2.2 32.1 1.0
C2 B:ETF404 2.3 25.2 1.0
OG B:SER48 2.6 12.7 1.0
O B:ETF404 2.8 25.4 1.0
CB B:SER48 3.1 15.1 1.0
CG2 B:VAL294 3.3 19.0 1.0
CD2 B:LEU57 4.1 16.6 1.0
O2D B:NAD403 4.3 21.4 1.0
CB B:VAL294 4.4 23.1 1.0
CA B:SER48 4.5 19.3 1.0
C2N B:NAD403 4.5 15.6 1.0
C3N B:NAD403 4.6 16.6 1.0
ZN B:ZN401 4.7 25.1 1.0
N1N B:NAD403 4.7 17.2 1.0
CG1 B:VAL294 4.7 24.0 1.0
C4N B:NAD403 4.9 19.2 1.0
C6N B:NAD403 5.0 16.7 1.0

Reference:

T.D.Colby, B.J.Bahnson, J.K.Chin, J.P.Klinman, B.M.Goldstein. Active Site Modifications in A Double Mutant of Liver Alcohol Dehydrogenase: Structural Studies of Two Enzyme-Ligand Complexes. Biochemistry V. 37 9295 1998.
ISSN: ISSN 0006-2960
PubMed: 9649310
DOI: 10.1021/BI973184B
Page generated: Sun Dec 13 11:28:07 2020

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