Fluorine in PDB 7ua6: Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K

Enzymatic activity of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K, PDB code: 7ua6 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) 19.93 / 1.10
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.17, 51.13, 92.45, 91.88, 103.03, 109.87
R / Rfree (%) 12.2 / 14

Other elements in 7ua6:

The structure of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K 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 25K (pdb code 7ua6). 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 25K, PDB code: 7ua6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7ua6

Go back to Fluorine Binding Sites List in 7ua6
Fluorine binding site 1 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


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 25K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:11.7
occ:1.00
 F1 A:ETF404 0.0 11.7 1.0
C1 A:ETF404 1.4 10.4 1.0
F3 A:ETF404 2.1 11.9 1.0
F2 A:ETF404 2.2 11.4 1.0
C2 A:ETF404 2.4 9.7 1.0
O A:ETF404 2.8 9.2 1.0
C3N A:NAJ403 3.2 7.1 1.0
CG2 A:VAL294 3.2 8.4 0.6
C2N A:NAJ403 3.2 7.0 1.0
OG A:SER48 3.3 8.0 1.0
CG2 A:VAL294 3.4 8.7 0.4
C7N A:NAJ403 3.5 7.0 1.0
C4N A:NAJ403 3.7 8.0 1.0
N1N A:NAJ403 3.8 6.7 1.0
O7N A:NAJ403 3.8 7.3 1.0
CB A:SER48 4.2 7.8 1.0
N7N A:NAJ403 4.2 7.4 1.0
C5N A:NAJ403 4.3 7.5 1.0
C6N A:NAJ403 4.3 7.4 1.0
O2D A:NAJ403 4.6 7.7 1.0
CB A:VAL294 4.7 8.8 0.6
C1D A:NAJ403 4.7 7.3 1.0
CB A:VAL294 4.8 8.2 0.4
ZN A:ZN401 4.8 8.6 1.0
CD2 A:LEU116 4.9 15.1 1.0
CE1 A:PHE93 5.0 7.8 1.0

Fluorine binding site 2 out of 6 in 7ua6

Go back to Fluorine Binding Sites List in 7ua6
Fluorine binding site 2 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


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 25K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:11.4
occ:1.00
 F2 A:ETF404 0.0 11.4 1.0
C1 A:ETF404 1.3 10.4 1.0
F3 A:ETF404 2.1 11.9 1.0
F1 A:ETF404 2.2 11.7 1.0
C2 A:ETF404 2.3 9.7 1.0
CE1 A:PHE93 3.3 7.8 1.0
O A:ETF404 3.6 9.2 1.0
CD2 A:LEU116 3.7 15.1 1.0
CD1 A:PHE93 3.8 7.8 1.0
CZ A:PHE93 4.0 7.9 1.0
CD1 A:LEU116 4.0 14.2 1.0
O7N A:NAJ403 4.2 7.3 1.0
CD1 A:LEU141 4.2 10.2 1.0
CG A:LEU116 4.4 13.3 1.0
CG2 A:ILE318 4.5 8.3 1.0
C7N A:NAJ403 4.5 7.0 1.0
C3N A:NAJ403 4.6 7.1 1.0
OG A:SER48 4.8 8.0 1.0
C4N A:NAJ403 4.8 8.0 1.0
CD1 A:ILE318 4.9 11.7 1.0
CG A:PHE93 4.9 7.5 1.0
CG2 A:VAL294 5.0 8.4 0.6
CE2 A:PHE93 5.0 8.4 1.0

Fluorine binding site 3 out of 6 in 7ua6

Go back to Fluorine Binding Sites List in 7ua6
Fluorine binding site 3 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


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 25K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:11.9
occ:1.00
 F3 A:ETF404 0.0 11.9 1.0
C1 A:ETF404 1.3 10.4 1.0
F2 A:ETF404 2.1 11.4 1.0
F1 A:ETF404 2.1 11.7 1.0
C2 A:ETF404 2.4 9.7 1.0
O A:ETF404 2.9 9.2 1.0
OG A:SER48 3.1 8.0 1.0
CB A:SER48 3.2 7.8 1.0
CD1 A:LEU57 3.7 10.4 0.3
CD2 A:LEU57 4.0 10.7 0.7
CG2 A:VAL294 4.2 8.4 0.6
CD1 A:LEU141 4.2 10.2 1.0
CD1 A:LEU116 4.3 14.2 1.0
ZN A:ZN401 4.6 8.6 1.0
CA A:SER48 4.6 8.2 1.0
CG2 A:VAL294 4.6 8.7 0.4
NE2 A:HIS67 4.6 9.0 1.0
CE1 A:HIS67 4.9 7.8 1.0
CE1 A:PHE93 5.0 7.8 1.0

Fluorine binding site 4 out of 6 in 7ua6

Go back to Fluorine Binding Sites List in 7ua6
Fluorine binding site 4 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


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 25K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:14.9
occ:1.00
 F1 B:ETF404 0.0 14.9 1.0
C1 B:ETF404 1.4 12.6 1.0
F3 B:ETF404 2.1 14.4 1.0
F2 B:ETF404 2.2 14.4 1.0
C2 B:ETF404 2.4 11.6 1.0
O B:ETF404 2.9 12.2 1.0
CG2 B:VAL294 3.0 11.1 0.5
C3N B:NAJ403 3.2 9.8 1.0
C2N B:NAJ403 3.2 9.6 1.0
OG B:SER48 3.3 11.3 1.0
C7N B:NAJ403 3.5 9.3 1.0
CG2 B:VAL294 3.5 12.3 0.5
C4N B:NAJ403 3.7 9.6 1.0
N1N B:NAJ403 3.8 9.3 1.0
O7N B:NAJ403 3.8 9.5 1.0
CB B:SER48 4.2 10.5 1.0
N7N B:NAJ403 4.2 9.8 1.0
C5N B:NAJ403 4.3 10.0 1.0
C6N B:NAJ403 4.3 9.5 1.0
CB B:VAL294 4.5 10.5 0.5
O2D B:NAJ403 4.6 10.6 1.0
C1D B:NAJ403 4.6 10.2 1.0
ZN B:ZN401 4.8 11.6 1.0
CB B:VAL294 4.9 9.9 0.5
CE1 B:PHE93 5.0 10.3 1.0

Fluorine binding site 5 out of 6 in 7ua6

Go back to Fluorine Binding Sites List in 7ua6
Fluorine binding site 5 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


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 25K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:14.4
occ:1.00
 F2 B:ETF404 0.0 14.4 1.0
C1 B:ETF404 1.3 12.6 1.0
F3 B:ETF404 2.1 14.4 1.0
F1 B:ETF404 2.2 14.9 1.0
C2 B:ETF404 2.4 11.6 1.0
CE1 B:PHE93 3.3 10.3 1.0
O B:ETF404 3.6 12.2 1.0
CD2 B:LEU116 3.7 17.4 1.0
CD1 B:PHE93 3.9 10.5 1.0
CZ B:PHE93 3.9 10.7 1.0
O7N B:NAJ403 4.1 9.5 1.0
CD1 B:LEU116 4.2 18.7 1.0
CD1 B:LEU141 4.3 14.5 1.0
CG2 B:ILE318 4.4 11.4 1.0
C7N B:NAJ403 4.5 9.3 1.0
CG B:LEU116 4.6 16.9 1.0
C3N B:NAJ403 4.6 9.8 1.0
CD1 B:ILE318 4.7 14.2 1.0
OG B:SER48 4.8 11.3 1.0
CG2 B:VAL294 4.8 11.1 0.5
C4N B:NAJ403 4.9 9.6 1.0
CG B:PHE93 4.9 10.0 1.0
CE2 B:PHE93 5.0 10.7 1.0

Fluorine binding site 6 out of 6 in 7ua6

Go back to Fluorine Binding Sites List in 7ua6
Fluorine binding site 6 out of 6 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


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 25K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:14.4
occ:1.00
 F3 B:ETF404 0.0 14.4 1.0
C1 B:ETF404 1.3 12.6 1.0
F1 B:ETF404 2.1 14.9 1.0
F2 B:ETF404 2.1 14.4 1.0
C2 B:ETF404 2.4 11.6 1.0
O B:ETF404 2.9 12.2 1.0
OG B:SER48 3.1 11.3 1.0
CB B:SER48 3.2 10.5 1.0
CG2 B:VAL294 4.1 11.1 0.5
CD2 B:LEU57 4.1 20.3 1.0
CD1 B:LEU141 4.2 14.5 1.0
CD1 B:LEU116 4.5 18.7 1.0
ZN B:ZN401 4.6 11.6 1.0
CA B:SER48 4.6 11.5 1.0
CG2 B:VAL294 4.6 12.3 0.5
NE2 B:HIS67 4.7 11.6 1.0
CE1 B:PHE93 5.0 10.3 1.0
CE1 B:HIS67 5.0 10.7 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 13:58:46 2024

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