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Fluorine in PDB 4dxh: Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol

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

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

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol, PDB code: 4dxh was solved by B.V.Plapp, S.Ramaswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.12
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.250, 51.160, 92.530, 91.91, 103.02, 109.90
R / Rfree (%) 12.7 / 14.7

Other elements in 4dxh:

The structure of Horse Liver Alcohol Dehydrogenase 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 Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol (pdb code 4dxh). 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 Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol, PDB code: 4dxh:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4dxh

Go back to Fluorine Binding Sites List in 4dxh
Fluorine binding site 1 out of 6 in the Horse Liver Alcohol Dehydrogenase 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 Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:16.0
occ:1.00
 F1 A:ETF378 0.0 16.0 1.0
C1 A:ETF378 1.3 12.3 1.0
F3 A:ETF378 2.0 15.9 1.0
F2 A:ETF378 2.2 15.1 1.0
C2 A:ETF378 2.4 9.9 1.0
O A:ETF378 2.9 9.8 1.0
CG2 A:VAL294 3.2 11.4 1.0
C3N A:NAJ377 3.2 7.3 1.0
C2N A:NAJ377 3.3 7.5 1.0
OG A:SER48 3.3 8.6 1.0
C7N A:NAJ377 3.6 7.9 1.0
C4N A:NAJ377 3.7 8.3 1.0
N1N A:NAJ377 3.8 7.3 1.0
O7N A:NAJ377 3.9 8.0 1.0
CB A:SER48 4.2 7.9 1.0
N7N A:NAJ377 4.3 8.0 1.0
C5N A:NAJ377 4.3 7.9 1.0
C6N A:NAJ377 4.4 7.7 1.0
O2D A:NAJ377 4.6 8.4 1.0
CB A:VAL294 4.7 9.6 1.0
C1D A:NAJ377 4.7 8.0 1.0
ZN A:ZN375 4.8 9.1 1.0
CD2 A:LEU116 4.9 17.9 1.0
CE1 A:PHE93 5.0 7.8 1.0

Fluorine binding site 2 out of 6 in 4dxh

Go back to Fluorine Binding Sites List in 4dxh
Fluorine binding site 2 out of 6 in the Horse Liver Alcohol Dehydrogenase 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 Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:15.1
occ:1.00
 F2 A:ETF378 0.0 15.1 1.0
C1 A:ETF378 1.4 12.3 1.0
F3 A:ETF378 2.1 15.9 1.0
F1 A:ETF378 2.2 16.0 1.0
C2 A:ETF378 2.4 9.9 1.0
CE1 A:PHE93 3.2 7.8 1.0
O A:ETF378 3.6 9.8 1.0
CD2 A:LEU116 3.7 17.9 1.0
CD1 A:PHE93 3.8 8.1 1.0
CZ A:PHE93 3.9 9.0 1.0
CD1 A:LEU116 4.0 16.0 1.0
CD1 A:LEU141 4.1 12.3 1.0
O7N A:NAJ377 4.3 8.0 1.0
CG A:LEU116 4.4 13.1 1.0
CG2 A:ILE318 4.6 9.9 1.0
C7N A:NAJ377 4.7 7.9 1.0
C3N A:NAJ377 4.7 7.3 1.0
OG A:SER48 4.8 8.6 1.0
CG A:PHE93 4.8 7.9 1.0
C4N A:NAJ377 4.9 8.3 1.0
CE2 A:PHE93 4.9 8.8 1.0
CD1 A:ILE318 5.0 13.9 1.0

Fluorine binding site 3 out of 6 in 4dxh

Go back to Fluorine Binding Sites List in 4dxh
Fluorine binding site 3 out of 6 in the Horse Liver Alcohol Dehydrogenase 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 Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:15.9
occ:1.00
 F3 A:ETF378 0.0 15.9 1.0
C1 A:ETF378 1.3 12.3 1.0
F1 A:ETF378 2.0 16.0 1.0
F2 A:ETF378 2.1 15.1 1.0
C2 A:ETF378 2.4 9.9 1.0
O A:ETF378 2.9 9.8 1.0
OG A:SER48 3.1 8.6 1.0
CB A:SER48 3.2 7.9 1.0
CD1 A:LEU57 3.7 10.8 0.3
CD2 A:LEU57 4.0 13.2 0.7
CG2 A:VAL294 4.2 11.4 1.0
CD1 A:LEU141 4.3 12.3 1.0
CD1 A:LEU116 4.4 16.0 1.0
CA A:SER48 4.6 8.4 1.0
ZN A:ZN375 4.6 9.1 1.0
NE2 A:HIS67 4.7 9.2 1.0
CE1 A:HIS67 5.0 7.9 1.0

Fluorine binding site 4 out of 6 in 4dxh

Go back to Fluorine Binding Sites List in 4dxh
Fluorine binding site 4 out of 6 in the Horse Liver Alcohol Dehydrogenase 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 Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:19.0
occ:1.00
 F1 B:ETF378 0.0 19.0 1.0
C1 B:ETF378 1.3 15.7 1.0
F3 B:ETF378 2.1 18.4 1.0
F2 B:ETF378 2.2 18.1 1.0
C2 B:ETF378 2.4 13.0 1.0
O B:ETF378 2.9 12.6 1.0
C3N B:NAJ377 3.2 10.1 1.0
C2N B:NAJ377 3.2 10.0 1.0
CG2 B:VAL294 3.3 15.4 1.0
OG B:SER48 3.3 11.5 1.0
C7N B:NAJ377 3.6 10.1 1.0
C4N B:NAJ377 3.7 10.5 1.0
N1N B:NAJ377 3.8 9.9 1.0
O7N B:NAJ377 3.8 10.5 1.0
CB B:SER48 4.2 11.1 1.0
N7N B:NAJ377 4.3 10.7 1.0
C5N B:NAJ377 4.3 10.6 1.0
C6N B:NAJ377 4.3 9.8 1.0
O2D B:NAJ377 4.6 11.0 1.0
C1D B:NAJ377 4.7 10.5 1.0
CB B:VAL294 4.7 13.1 1.0
ZN B:ZN375 4.8 12.1 1.0
CE1 B:PHE93 4.9 11.3 1.0

Fluorine binding site 5 out of 6 in 4dxh

Go back to Fluorine Binding Sites List in 4dxh
Fluorine binding site 5 out of 6 in the Horse Liver Alcohol Dehydrogenase 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 Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:18.1
occ:1.00
 F2 B:ETF378 0.0 18.1 1.0
C1 B:ETF378 1.3 15.7 1.0
F3 B:ETF378 2.1 18.4 1.0
F1 B:ETF378 2.2 19.0 1.0
C2 B:ETF378 2.3 13.0 1.0
CE1 B:PHE93 3.2 11.3 1.0
O B:ETF378 3.6 12.6 1.0
CD2 B:LEU116 3.8 20.4 1.0
CD1 B:PHE93 3.8 11.2 1.0
CZ B:PHE93 3.9 11.7 1.0
CD1 B:LEU116 4.1 19.3 1.0
CD1 B:LEU141 4.2 16.6 1.0
O7N B:NAJ377 4.3 10.5 1.0
CG2 B:ILE318 4.6 12.1 1.0
CG B:LEU116 4.6 18.3 1.0
C7N B:NAJ377 4.6 10.1 1.0
C3N B:NAJ377 4.7 10.1 1.0
OG B:SER48 4.8 11.5 1.0
CD1 B:ILE318 4.8 15.5 1.0
CG B:PHE93 4.9 10.9 1.0
C4N B:NAJ377 4.9 10.5 1.0
CE2 B:PHE93 4.9 11.5 1.0

Fluorine binding site 6 out of 6 in 4dxh

Go back to Fluorine Binding Sites List in 4dxh
Fluorine binding site 6 out of 6 in the Horse Liver Alcohol Dehydrogenase 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 Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:18.4
occ:1.00
 F3 B:ETF378 0.0 18.4 1.0
C1 B:ETF378 1.3 15.7 1.0
F1 B:ETF378 2.1 19.0 1.0
F2 B:ETF378 2.1 18.1 1.0
C2 B:ETF378 2.4 13.0 1.0
O B:ETF378 2.9 12.6 1.0
OG B:SER48 3.1 11.5 1.0
CB B:SER48 3.2 11.1 1.0
CD2 B:LEU57 4.1 20.8 1.0
CD1 B:LEU141 4.2 16.6 1.0
CG2 B:VAL294 4.3 15.4 1.0
CD1 B:LEU116 4.5 19.3 1.0
ZN B:ZN375 4.6 12.1 1.0
CA B:SER48 4.6 11.4 1.0
NE2 B:HIS67 4.7 12.8 1.0
CE1 B:PHE93 5.0 11.3 1.0
CE1 B:HIS67 5.0 11.6 1.0

Reference:

B.V.Plapp, S.Ramaswamy. Atomic-Resolution Structures of Horse Liver Alcohol Dehydrogenase with Nad(+) and Fluoroalcohols Define Strained Michaelis Complexes. Biochemistry V. 51 4035 2012.
ISSN: ISSN 0006-2960
PubMed: 22531044
DOI: 10.1021/BI300378N
Page generated: Thu Aug 1 01:07:29 2024

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