Fluorine in PDB 7ucu: Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K

Enzymatic activity of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K, PDB code: 7ucu was solved by B.V.Plapp, L.Gakhar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.94 / 1.10
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.19, 51.14, 92.49, 91.9, 103.03, 109.83
R / Rfree (%) 12.4 / 14.2

Other elements in 7ucu:

The structure of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K 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 with Nad and Trifluoroethanol at 85K (pdb code 7ucu). 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 with Nad and Trifluoroethanol at 85K, PDB code: 7ucu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7ucu

Go back to Fluorine Binding Sites List in 7ucu
Fluorine binding site 1 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K


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 with Nad and Trifluoroethanol at 85K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:13.9
occ:1.00
 F1 A:ETF404 0.0 13.9 1.0
C1 A:ETF404 1.4 11.5 1.0
F3 A:ETF404 2.1 13.8 1.0
F2 A:ETF404 2.2 13.0 1.0
C2 A:ETF404 2.4 9.6 1.0
O A:ETF404 2.8 9.2 1.0
CG2 A:VAL294 3.1 8.8 0.6
C3N A:NAJ403 3.2 7.4 1.0
C2N A:NAJ403 3.2 7.5 1.0
OG A:SER48 3.3 8.6 1.0
CG2 A:VAL294 3.4 9.9 0.4
C7N A:NAJ403 3.6 7.3 1.0
C4N A:NAJ403 3.7 8.5 1.0
N1N A:NAJ403 3.8 7.1 1.0
O7N A:NAJ403 3.8 7.8 1.0
CB A:SER48 4.2 8.1 1.0
N7N A:NAJ403 4.3 8.0 1.0
C5N A:NAJ403 4.3 7.5 1.0
C6N A:NAJ403 4.3 7.5 1.0
O2D A:NAJ403 4.6 8.0 1.0
CB A:VAL294 4.6 9.1 0.6
C1D A:NAJ403 4.7 7.6 1.0
ZN A:ZN401 4.8 8.8 1.0
CB A:VAL294 4.8 9.0 0.4
CD2 A:LEU116 4.9 14.9 1.0
CE1 A:PHE93 5.0 8.4 1.0

Fluorine binding site 2 out of 6 in 7ucu

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Fluorine binding site 2 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K


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 with Nad and Trifluoroethanol at 85K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:13.0
occ:1.00
 F2 A:ETF404 0.0 13.0 1.0
C1 A:ETF404 1.4 11.5 1.0
F3 A:ETF404 2.1 13.8 1.0
F1 A:ETF404 2.2 13.9 1.0
C2 A:ETF404 2.4 9.6 1.0
CE1 A:PHE93 3.2 8.4 1.0
O A:ETF404 3.6 9.2 1.0
CD2 A:LEU116 3.7 14.9 1.0
CD1 A:PHE93 3.8 8.1 1.0
CZ A:PHE93 3.9 8.5 1.0
CD1 A:LEU116 4.0 16.2 1.0
CD1 A:LEU141 4.2 10.9 1.0
O7N A:NAJ403 4.3 7.8 1.0
CG A:LEU116 4.5 13.3 1.0
CG2 A:ILE318 4.5 9.0 1.0
C7N A:NAJ403 4.6 7.3 1.0
C3N A:NAJ403 4.7 7.4 1.0
OG A:SER48 4.8 8.6 1.0
CG A:PHE93 4.8 7.7 1.0
C4N A:NAJ403 4.9 8.5 1.0
CD1 A:ILE318 4.9 11.8 1.0
CE2 A:PHE93 5.0 8.4 1.0
CG2 A:VAL294 5.0 8.8 0.6

Fluorine binding site 3 out of 6 in 7ucu

Go back to Fluorine Binding Sites List in 7ucu
Fluorine binding site 3 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K


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 with Nad and Trifluoroethanol at 85K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:13.8
occ:1.00
 F3 A:ETF404 0.0 13.8 1.0
C1 A:ETF404 1.3 11.5 1.0
F1 A:ETF404 2.1 13.9 1.0
F2 A:ETF404 2.1 13.0 1.0
C2 A:ETF404 2.3 9.6 1.0
O A:ETF404 2.8 9.2 1.0
OG A:SER48 3.1 8.6 1.0
CB A:SER48 3.2 8.1 1.0
CD1 A:LEU57 3.7 11.5 0.3
CD2 A:LEU57 4.0 11.5 0.7
CG2 A:VAL294 4.2 8.8 0.6
CD1 A:LEU141 4.2 10.9 1.0
CD1 A:LEU116 4.4 16.2 1.0
ZN A:ZN401 4.6 8.8 1.0
CA A:SER48 4.6 8.7 1.0
CG2 A:VAL294 4.6 9.9 0.4
NE2 A:HIS67 4.6 9.1 1.0
CE1 A:HIS67 5.0 8.2 1.0
CE1 A:PHE93 5.0 8.4 1.0

Fluorine binding site 4 out of 6 in 7ucu

Go back to Fluorine Binding Sites List in 7ucu
Fluorine binding site 4 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K


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 with Nad and Trifluoroethanol at 85K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:17.4
occ:1.00
 F1 B:ETF404 0.0 17.4 1.0
C1 B:ETF404 1.4 14.2 1.0
F3 B:ETF404 2.1 16.2 1.0
F2 B:ETF404 2.2 16.4 1.0
C2 B:ETF404 2.4 12.4 1.0
O B:ETF404 2.9 12.0 1.0
CG2 B:VAL294 3.0 11.7 0.5
C3N B:NAJ403 3.2 9.4 1.0
C2N B:NAJ403 3.2 9.7 1.0
OG B:SER48 3.3 11.1 1.0
CG2 B:VAL294 3.5 12.9 0.5
C7N B:NAJ403 3.6 9.7 1.0
C4N B:NAJ403 3.7 10.3 1.0
N1N B:NAJ403 3.8 9.7 1.0
O7N B:NAJ403 3.9 10.1 1.0
CB B:SER48 4.2 10.7 1.0
N7N B:NAJ403 4.3 10.1 1.0
C5N B:NAJ403 4.3 9.8 1.0
C6N B:NAJ403 4.4 9.3 1.0
CB B:VAL294 4.5 11.5 0.5
O2D B:NAJ403 4.6 10.8 1.0
C1D B:NAJ403 4.7 10.3 1.0
ZN B:ZN401 4.8 11.8 1.0
CB B:VAL294 4.9 10.1 0.5
CE1 B:PHE93 5.0 11.2 1.0

Fluorine binding site 5 out of 6 in 7ucu

Go back to Fluorine Binding Sites List in 7ucu
Fluorine binding site 5 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K


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 with Nad and Trifluoroethanol at 85K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:16.4
occ:1.00
 F2 B:ETF404 0.0 16.4 1.0
C1 B:ETF404 1.3 14.2 1.0
F3 B:ETF404 2.1 16.2 1.0
F1 B:ETF404 2.2 17.4 1.0
C2 B:ETF404 2.4 12.4 1.0
CE1 B:PHE93 3.2 11.2 1.0
O B:ETF404 3.6 12.0 1.0
CD2 B:LEU116 3.8 19.1 1.0
CD1 B:PHE93 3.8 10.5 1.0
CZ B:PHE93 3.9 11.2 1.0
CD1 B:LEU116 4.2 20.0 1.0
O7N B:NAJ403 4.2 10.1 1.0
CD1 B:LEU141 4.3 15.2 1.0
CG2 B:ILE318 4.5 11.6 1.0
C7N B:NAJ403 4.6 9.7 1.0
CG B:LEU116 4.6 18.3 1.0
C3N B:NAJ403 4.7 9.4 1.0
CD1 B:ILE318 4.8 14.8 1.0
OG B:SER48 4.8 11.1 1.0
CG2 B:VAL294 4.8 11.7 0.5
C4N B:NAJ403 4.9 10.3 1.0
CG B:PHE93 4.9 10.6 1.0
CE2 B:PHE93 5.0 10.9 1.0

Fluorine binding site 6 out of 6 in 7ucu

Go back to Fluorine Binding Sites List in 7ucu
Fluorine binding site 6 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 85K


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 with Nad and Trifluoroethanol at 85K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:16.2
occ:1.00
 F3 B:ETF404 0.0 16.2 1.0
C1 B:ETF404 1.3 14.2 1.0
F1 B:ETF404 2.1 17.4 1.0
F2 B:ETF404 2.1 16.4 1.0
C2 B:ETF404 2.3 12.4 1.0
O B:ETF404 2.9 12.0 1.0
OG B:SER48 3.1 11.1 1.0
CB B:SER48 3.2 10.7 1.0
CG2 B:VAL294 4.1 11.7 0.5
CD2 B:LEU57 4.2 19.9 1.0
CD1 B:LEU141 4.2 15.2 1.0
CD1 B:LEU116 4.5 20.0 1.0
CA B:SER48 4.6 11.2 1.0
ZN B:ZN401 4.6 11.8 1.0
CG2 B:VAL294 4.6 12.9 0.5
NE2 B:HIS67 4.7 12.2 1.0
CE1 B:HIS67 5.0 10.8 1.0
CE1 B:PHE93 5.0 11.2 1.0

Reference:

B.V.Plapp, L.Gakhar, R.Subramanian. Dependence of Crystallographic Atomic Displacement Factors on Temperature (25-150 K) For Complexes of Horse Liver Alcohol Dehydrogenases Acta Crystallogr.,Sect.D V. D78 1221 2022.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798322008361
Page generated: Fri Aug 2 14:03:39 2024

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