Fluorine in PDB 7udd: Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K

Enzymatic activity of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K, PDB code: 7udd 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) 19.96 / 1.10
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.25, 51.14, 92.7, 91.92, 103.06, 109.64
R / Rfree (%) 13.4 / 16

Other elements in 7udd:

The structure of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K 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 at 150 K (pdb code 7udd). 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 at 150 K, PDB code: 7udd:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7udd

Go back to Fluorine Binding Sites List in 7udd
Fluorine binding site 1 out of 6 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K


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 at 150 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:18.4
occ:1.00
 F1 A:ETF404 0.0 18.4 1.0
C1 A:ETF404 1.4 15.4 1.0
F3 A:ETF404 2.0 18.3 1.0
F2 A:ETF404 2.3 17.8 1.0
C2 A:ETF404 2.3 12.5 1.0
O A:ETF404 2.8 10.9 1.0
C3N A:NAJ403 3.2 8.8 1.0
CG2 A:VAL294 3.2 10.8 0.6
C2N A:NAJ403 3.3 8.9 1.0
OG A:SER48 3.3 10.5 1.0
CG2 A:VAL294 3.5 12.6 0.4
C7N A:NAJ403 3.6 9.4 1.0
C4N A:NAJ403 3.7 10.1 1.0
N1N A:NAJ403 3.8 8.9 1.0
O7N A:NAJ403 3.9 9.8 1.0
CB A:SER48 4.2 9.8 1.0
C5N A:NAJ403 4.2 9.9 1.0
N7N A:NAJ403 4.3 9.7 1.0
C6N A:NAJ403 4.3 9.4 1.0
O2D A:NAJ403 4.6 10.3 1.0
C1D A:NAJ403 4.7 9.0 1.0
CB A:VAL294 4.7 11.0 0.6
ZN A:ZN401 4.8 10.9 1.0
CB A:VAL294 4.8 11.9 0.4
CE1 A:PHE93 4.9 10.9 1.0

Fluorine binding site 2 out of 6 in 7udd

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Fluorine binding site 2 out of 6 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K


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 at 150 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:17.8
occ:1.00
 F2 A:ETF404 0.0 17.8 1.0
C1 A:ETF404 1.4 15.4 1.0
F3 A:ETF404 2.1 18.3 1.0
F1 A:ETF404 2.3 18.4 1.0
C2 A:ETF404 2.3 12.5 1.0
CE1 A:PHE93 3.2 10.9 1.0
O A:ETF404 3.6 10.9 1.0
CD1 A:PHE93 3.7 10.2 1.0
CD2 A:LEU116 3.8 20.5 1.0
CZ A:PHE93 3.9 11.4 1.0
CD1 A:LEU116 4.0 19.2 1.0
CD1 A:LEU141 4.1 14.7 1.0
O7N A:NAJ403 4.4 9.8 1.0
CG A:LEU116 4.5 16.4 1.0
CG2 A:ILE318 4.7 11.1 1.0
C7N A:NAJ403 4.7 9.4 1.0
CG A:PHE93 4.8 9.5 1.0
C3N A:NAJ403 4.8 8.8 1.0
OG A:SER48 4.8 10.5 1.0
CE2 A:PHE93 4.9 11.7 1.0
C4N A:NAJ403 4.9 10.1 1.0

Fluorine binding site 3 out of 6 in 7udd

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Fluorine binding site 3 out of 6 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K


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 at 150 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:18.3
occ:1.00
 F3 A:ETF404 0.0 18.3 1.0
C1 A:ETF404 1.3 15.4 1.0
F1 A:ETF404 2.0 18.4 1.0
F2 A:ETF404 2.1 17.8 1.0
C2 A:ETF404 2.3 12.5 1.0
O A:ETF404 2.9 10.9 1.0
OG A:SER48 3.1 10.5 1.0
CB A:SER48 3.2 9.8 1.0
CD1 A:LEU57 3.7 14.5 0.3
CD2 A:LEU57 4.0 14.4 0.7
CG2 A:VAL294 4.1 10.8 0.6
CD1 A:LEU141 4.3 14.7 1.0
CD1 A:LEU116 4.5 19.2 1.0
CG2 A:VAL294 4.6 12.6 0.4
CA A:SER48 4.6 10.2 1.0
ZN A:ZN401 4.6 10.9 1.0
NE2 A:HIS67 4.7 10.9 1.0

Fluorine binding site 4 out of 6 in 7udd

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Fluorine binding site 4 out of 6 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K


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 at 150 K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:22.4
occ:1.00
 F1 B:ETF404 0.0 22.4 1.0
C1 B:ETF404 1.4 18.1 1.0
F3 B:ETF404 2.0 21.2 1.0
F2 B:ETF404 2.3 21.4 1.0
C2 B:ETF404 2.4 15.2 1.0
O B:ETF404 2.9 14.1 1.0
CG2 B:VAL294 3.0 14.8 0.5
C3N B:NAJ403 3.2 10.7 1.0
C2N B:NAJ403 3.3 11.4 1.0
OG B:SER48 3.3 13.6 1.0
CG2 B:VAL294 3.6 15.6 0.5
C7N B:NAJ403 3.6 11.4 1.0
C4N B:NAJ403 3.7 12.3 1.0
N1N B:NAJ403 3.8 11.6 1.0
O7N B:NAJ403 3.9 12.3 1.0
CB B:SER48 4.2 12.5 1.0
C5N B:NAJ403 4.2 12.2 1.0
N7N B:NAJ403 4.3 12.4 1.0
C6N B:NAJ403 4.3 11.5 1.0
CB B:VAL294 4.5 13.7 0.5
O2D B:NAJ403 4.6 13.2 1.0
C1D B:NAJ403 4.6 11.3 1.0
ZN B:ZN401 4.8 13.9 1.0
CB B:VAL294 5.0 12.8 0.5
CE1 B:PHE93 5.0 13.3 1.0

Fluorine binding site 5 out of 6 in 7udd

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Fluorine binding site 5 out of 6 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K


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 at 150 K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:21.4
occ:1.00
 F2 B:ETF404 0.0 21.4 1.0
C1 B:ETF404 1.4 18.1 1.0
F3 B:ETF404 2.1 21.2 1.0
F1 B:ETF404 2.3 22.4 1.0
C2 B:ETF404 2.3 15.2 1.0
CE1 B:PHE93 3.2 13.3 1.0
O B:ETF404 3.6 14.1 1.0
CD1 B:PHE93 3.8 12.3 1.0
CD2 B:LEU116 3.8 22.1 1.0
CZ B:PHE93 4.0 14.2 1.0
CD1 B:LEU141 4.1 17.9 1.0
CD1 B:LEU116 4.2 23.5 1.0
O7N B:NAJ403 4.4 12.3 1.0
CG2 B:ILE318 4.6 14.1 1.0
CG B:LEU116 4.6 20.7 1.0
C7N B:NAJ403 4.7 11.4 1.0
C3N B:NAJ403 4.8 10.7 1.0
CG B:PHE93 4.8 12.7 1.0
OG B:SER48 4.8 13.6 1.0
CD1 B:ILE318 4.9 17.9 1.0
CG2 B:VAL294 4.9 14.8 0.5
CE2 B:PHE93 4.9 13.7 1.0
C4N B:NAJ403 4.9 12.3 1.0

Fluorine binding site 6 out of 6 in 7udd

Go back to Fluorine Binding Sites List in 7udd
Fluorine binding site 6 out of 6 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2,2,2- Trifluoroethanol at 150 K


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 at 150 K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:21.2
occ:1.00
 F3 B:ETF404 0.0 21.2 1.0
C1 B:ETF404 1.3 18.1 1.0
F1 B:ETF404 2.0 22.4 1.0
F2 B:ETF404 2.1 21.4 1.0
C2 B:ETF404 2.4 15.2 1.0
O B:ETF404 2.9 14.1 1.0
OG B:SER48 3.1 13.6 1.0
CB B:SER48 3.2 12.5 1.0
CG2 B:VAL294 4.0 14.8 0.5
CD2 B:LEU57 4.1 24.3 1.0
CD1 B:LEU141 4.3 17.9 1.0
CG2 B:VAL294 4.6 15.6 0.5
CA B:SER48 4.6 13.3 1.0
CD1 B:LEU116 4.6 23.5 1.0
ZN B:ZN401 4.6 13.9 1.0
NE2 B:HIS67 4.7 14.3 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 14:04:21 2024

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