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Fluorine in PDB 4nfs: V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol

Enzymatic activity of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol

All present enzymatic activity of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol:
1.1.1.1;

Protein crystallography data

The structure of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol, PDB code: 4nfs 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) 19.58 / 1.10
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.280, 51.410, 92.530, 91.88, 103.09, 109.94
R / Rfree (%) 13.7 / 17.5

Other elements in 4nfs:

The structure of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol (pdb code 4nfs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol, PDB code: 4nfs:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4nfs

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Fluorine binding site 1 out of 6 in the V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:22.0
occ:0.75
 F1 A:ETF378 0.0 22.0 0.8
C1 A:ETF378 1.3 17.0 0.8
F3 A:ETF378 2.0 22.6 0.8
F2 A:ETF378 2.2 20.7 0.8
C2 A:ETF378 2.3 14.4 0.8
O A:ETF378 2.8 12.6 0.8
CG2 A:VAL294 3.3 13.1 1.0
OG A:SER48 3.4 12.8 1.0
C3N A:NAJ377 3.4 9.1 1.0
C2N A:NAJ377 3.5 8.4 1.0
C7N A:NAJ377 3.7 8.7 1.0
C4N A:NAJ377 3.9 10.9 1.0
O7N A:NAJ377 4.0 9.8 1.0
N1N A:NAJ377 4.1 8.8 1.0
CB A:SER48 4.2 11.9 1.0
N7N A:NAJ377 4.4 10.2 1.0
O2D A:NAJ377 4.5 11.3 1.0
C5N A:NAJ377 4.6 10.5 1.0
CB A:VAL294 4.7 11.4 1.0
C6N A:NAJ377 4.7 10.3 1.0
ZN A:ZN375 4.8 12.8 0.6
C1D A:NAJ377 4.9 9.1 1.0
CE1 A:PHE93 5.0 10.8 1.0

Fluorine binding site 2 out of 6 in 4nfs

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Fluorine binding site 2 out of 6 in the V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:20.7
occ:0.75
 F2 A:ETF378 0.0 20.7 0.8
C1 A:ETF378 1.3 17.0 0.8
F3 A:ETF378 2.1 22.6 0.8
F1 A:ETF378 2.2 22.0 0.8
C2 A:ETF378 2.3 14.4 0.8
CE1 A:PHE93 3.4 10.8 1.0
O A:ETF378 3.6 12.6 0.8
CD1 A:PHE93 3.8 10.2 1.0
CD2 A:LEU116 3.8 20.5 1.0
CD1 A:LEU116 4.1 20.6 1.0
CD1 A:LEU141 4.1 14.5 1.0
CZ A:PHE93 4.1 11.7 1.0
O7N A:NAJ377 4.4 9.8 1.0
CG A:LEU116 4.6 17.5 1.0
CG2 A:ILE318 4.6 10.9 1.0
C7N A:NAJ377 4.7 8.7 1.0
CG A:PHE93 4.9 9.6 1.0
C3N A:NAJ377 4.9 9.1 1.0
OG A:SER48 4.9 12.8 1.0
CD1 A:ILE318 5.0 14.6 1.0

Fluorine binding site 3 out of 6 in 4nfs

Go back to Fluorine Binding Sites List in 4nfs
Fluorine binding site 3 out of 6 in the V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:22.6
occ:0.75
 F3 A:ETF378 0.0 22.6 0.8
C1 A:ETF378 1.3 17.0 0.8
F1 A:ETF378 2.0 22.0 0.8
F2 A:ETF378 2.1 20.7 0.8
C2 A:ETF378 2.3 14.4 0.8
O A:ETF378 2.8 12.6 0.8
OG A:SER48 3.2 12.8 1.0
CB A:SER48 3.3 11.9 1.0
CD2 A:LEU57 3.9 18.8 1.0
CD1 A:LEU141 4.2 14.5 1.0
CG2 A:VAL294 4.4 13.1 1.0
NE2 A:HIS67 4.5 17.1 1.0
ZN A:ZN375 4.6 12.8 0.6
CD1 A:LEU116 4.6 20.6 1.0
CA A:SER48 4.6 11.0 1.0
CE1 A:HIS67 4.9 14.4 1.0
CD2 A:HIS67 4.9 14.6 1.0

Fluorine binding site 4 out of 6 in 4nfs

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Fluorine binding site 4 out of 6 in the V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:24.8
occ:0.75
 F1 B:ETF378 0.0 24.8 0.8
C1 B:ETF378 1.4 20.2 0.8
F3 B:ETF378 2.1 25.8 0.8
F2 B:ETF378 2.2 23.5 0.8
C2 B:ETF378 2.3 16.2 0.8
O B:ETF378 2.9 16.4 0.8
CG2 B:VAL294 3.2 15.6 1.0
C3N B:NAJ377 3.4 11.2 1.0
OG B:SER48 3.4 15.1 1.0
C2N B:NAJ377 3.5 11.0 1.0
C7N B:NAJ377 3.7 11.9 1.0
C4N B:NAJ377 3.9 14.6 1.0
O7N B:NAJ377 4.0 12.2 1.0
N1N B:NAJ377 4.1 10.7 1.0
CB B:SER48 4.2 15.3 1.0
N7N B:NAJ377 4.4 12.0 1.0
O2D B:NAJ377 4.6 12.8 1.0
C5N B:NAJ377 4.6 12.8 1.0
C6N B:NAJ377 4.7 12.5 1.0
CB B:VAL294 4.7 13.8 1.0
C1D B:NAJ377 4.8 11.7 1.0
ZN B:ZN375 4.8 15.1 0.6
CE1 B:PHE93 4.9 13.1 1.0

Fluorine binding site 5 out of 6 in 4nfs

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Fluorine binding site 5 out of 6 in the V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:23.5
occ:0.75
 F2 B:ETF378 0.0 23.5 0.8
C1 B:ETF378 1.4 20.2 0.8
F3 B:ETF378 2.1 25.8 0.8
F1 B:ETF378 2.2 24.8 0.8
C2 B:ETF378 2.4 16.2 0.8
CE1 B:PHE93 3.3 13.1 1.0
O B:ETF378 3.6 16.4 0.8
CD2 B:LEU116 3.8 25.5 1.0
CD1 B:PHE93 3.9 13.1 1.0
CD1 B:LEU116 4.1 23.4 1.0
CZ B:PHE93 4.1 13.4 1.0
CD1 B:LEU141 4.2 19.8 1.0
O7N B:NAJ377 4.4 12.2 1.0
CG B:LEU116 4.6 21.6 1.0
CG2 B:ILE318 4.6 14.3 1.0
C7N B:NAJ377 4.7 11.9 1.0
CD1 B:ILE318 4.9 19.0 1.0
C3N B:NAJ377 4.9 11.2 1.0
OG B:SER48 4.9 15.1 1.0
CG B:PHE93 4.9 11.8 1.0

Fluorine binding site 6 out of 6 in 4nfs

Go back to Fluorine Binding Sites List in 4nfs
Fluorine binding site 6 out of 6 in the V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of V203A Horse Liver Alcohol Dehydrogenase E Complexed with Nad and 2,2, 2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:25.8
occ:0.75
 F3 B:ETF378 0.0 25.8 0.8
C1 B:ETF378 1.3 20.2 0.8
F1 B:ETF378 2.1 24.8 0.8
F2 B:ETF378 2.1 23.5 0.8
C2 B:ETF378 2.3 16.2 0.8
O B:ETF378 2.8 16.4 0.8
OG B:SER48 3.2 15.1 1.0
CB B:SER48 3.3 15.3 1.0
CD2 B:LEU57 4.0 22.3 1.0
CD1 B:LEU141 4.2 19.8 1.0
CG2 B:VAL294 4.4 15.6 1.0
NE2 B:HIS67 4.5 20.1 1.0
ZN B:ZN375 4.6 15.1 0.6
CD1 B:LEU116 4.6 23.4 1.0
CA B:SER48 4.6 13.5 1.0
CE1 B:HIS67 4.9 16.2 1.0
CE1 B:PHE93 5.0 13.1 1.0
CD2 B:HIS67 5.0 18.1 1.0

Reference:

A.Yahashiri, J.K.Rubach, B.V.Plapp. Effects of Cavities at the Nicotinamide Binding Site of Liver Alcohol Dehydrogenase on Structure, Dynamics and Catalysis. Biochemistry V. 53 881 2014.
ISSN: ISSN 0006-2960
PubMed: 24437493
DOI: 10.1021/BI401583F
Page generated: Thu Aug 1 04:15:37 2024

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