Atomistry » Fluorine » PDB 16pk-1bw7 » 1a71
Atomistry »
  Fluorine »
    PDB 16pk-1bw7 »
      1a71 »

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

Go back to Fluorine Binding Sites List in 1a71
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: Wed Jul 31 10:45:31 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy