Fluorine in PDB 8g2l: Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol

Enzymatic activity of Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol

All present enzymatic activity of Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol, PDB code: 8g2l 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) 19.88 / 1.42
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.02, 51.08, 92.61, 92.08, 103, 109.44
R / Rfree (%) 18.6 / 21.1

Other elements in 8g2l:

The structure of Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol (pdb code 8g2l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol, PDB code: 8g2l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 8g2l

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Fluorine binding site 1 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:19.7
occ:0.60
 F1 A:ETF404 0.0 19.7 0.6
C1 A:ETF404 1.3 17.8 0.6
F1 A:ETF404 1.6 19.2 0.4
F2 A:ETF404 2.1 17.2 0.6
C1 A:ETF404 2.2 19.2 0.4
C2 A:ETF404 2.2 17.5 0.4
F3 A:ETF404 2.2 19.2 0.6
C2 A:ETF404 2.4 15.9 0.6
F2 A:ETF404 2.7 19.3 0.4
O A:ETF404 2.8 14.8 0.6
O A:ETF404 3.0 16.4 0.4
CG2 A:VAL294 3.2 17.3 1.0
C2N A:NAJ403 3.3 13.6 1.0
C3N A:NAJ403 3.3 13.4 1.0
F3 A:ETF404 3.4 19.6 0.4
OG A:SER48 3.5 15.0 1.0
C7N A:NAJ403 3.5 15.9 1.0
C4N A:NAJ403 3.6 13.6 1.0
O7N A:NAJ403 3.7 15.7 1.0
N1N A:NAJ403 3.9 14.1 1.0
N7N A:NAJ403 4.3 14.9 1.0
CB A:SER48 4.3 14.9 1.0
C5N A:NAJ403 4.4 13.2 1.0
C6N A:NAJ403 4.5 14.2 1.0
CB A:VAL294 4.6 15.5 1.0
CE1 A:PHE93 4.8 14.6 1.0
ZN A:ZN401 4.8 18.5 1.0
O2D A:NAJ403 4.9 15.2 1.0
CD1 A:ILE318 4.9 19.8 1.0
C1D A:NAJ403 4.9 15.0 1.0
CD2 A:LEU116 5.0 23.9 1.0
CZ A:PHE93 5.0 15.2 1.0

Fluorine binding site 2 out of 12 in 8g2l

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Fluorine binding site 2 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:19.2
occ:0.40
 F1 A:ETF404 0.0 19.2 0.4
F3 A:ETF404 0.8 19.2 0.6
C1 A:ETF404 1.3 17.8 0.6
C1 A:ETF404 1.4 19.2 0.4
F1 A:ETF404 1.6 19.7 0.6
F3 A:ETF404 2.2 19.6 0.4
F2 A:ETF404 2.2 17.2 0.6
F2 A:ETF404 2.2 19.3 0.4
C2 A:ETF404 2.4 17.5 0.4
C2 A:ETF404 2.5 15.9 0.6
O A:ETF404 2.9 14.8 0.6
O A:ETF404 2.9 16.4 0.4
OG A:SER48 3.0 15.0 1.0
CB A:SER48 3.3 14.9 1.0
CG2 A:VAL294 3.6 17.3 1.0
CD1 A:LEU57 3.7 13.3 0.3
CD2 A:LEU57 3.9 16.4 0.7
CD1 A:LEU116 4.6 27.2 1.0
C2N A:NAJ403 4.6 13.6 1.0
CA A:SER48 4.7 14.3 1.0
CB A:VAL294 4.7 15.5 1.0
C3N A:NAJ403 4.8 13.4 1.0
CD1 A:LEU141 4.8 22.2 1.0
O2D A:NAJ403 4.8 15.2 1.0
ZN A:ZN401 4.8 18.5 1.0
C4N A:NAJ403 4.8 13.6 1.0
CG A:LEU57 4.9 14.7 0.3
N1N A:NAJ403 4.9 14.1 1.0

Fluorine binding site 3 out of 12 in 8g2l

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Fluorine binding site 3 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:17.2
occ:0.60
 F2 A:ETF404 0.0 17.2 0.6
F2 A:ETF404 0.9 19.3 0.4
C1 A:ETF404 1.3 17.8 0.6
C1 A:ETF404 1.6 19.2 0.4
F1 A:ETF404 2.1 19.7 0.6
F1 A:ETF404 2.2 19.2 0.4
C2 A:ETF404 2.2 17.5 0.4
F3 A:ETF404 2.2 19.2 0.6
C2 A:ETF404 2.3 15.9 0.6
F3 A:ETF404 2.7 19.6 0.4
CE1 A:PHE93 3.2 14.6 1.0
O A:ETF404 3.5 14.8 0.6
O A:ETF404 3.5 16.4 0.4
CD1 A:PHE93 3.7 14.0 1.0
CZ A:PHE93 3.8 15.2 1.0
CD2 A:LEU116 4.0 23.9 1.0
CD1 A:LEU141 4.1 22.2 1.0
CD1 A:LEU116 4.2 27.2 1.0
O7N A:NAJ403 4.3 15.7 1.0
CG2 A:ILE318 4.6 17.1 1.0
C7N A:NAJ403 4.7 15.9 1.0
CG A:LEU116 4.7 23.4 1.0
CG A:PHE93 4.8 14.3 1.0
C3N A:NAJ403 4.8 13.4 1.0
C4N A:NAJ403 4.8 13.6 1.0
OG A:SER48 4.8 15.0 1.0
CD1 A:ILE318 4.8 19.8 1.0
CE2 A:PHE93 4.8 16.2 1.0

Fluorine binding site 4 out of 12 in 8g2l

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Fluorine binding site 4 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:19.3
occ:0.40
 F2 A:ETF404 0.0 19.3 0.4
F2 A:ETF404 0.9 17.2 0.6
C1 A:ETF404 1.3 19.2 0.4
C1 A:ETF404 1.6 17.8 0.6
F3 A:ETF404 2.0 19.2 0.6
F3 A:ETF404 2.1 19.6 0.4
F1 A:ETF404 2.2 19.2 0.4
C2 A:ETF404 2.3 17.5 0.4
C2 A:ETF404 2.4 15.9 0.6
F1 A:ETF404 2.7 19.7 0.6
CD1 A:LEU141 3.2 22.2 1.0
CE1 A:PHE93 3.3 14.6 1.0
O A:ETF404 3.5 16.4 0.4
CD1 A:PHE93 3.5 14.0 1.0
O A:ETF404 3.6 14.8 0.6
CZ A:PHE93 4.0 15.2 1.0
CD1 A:LEU116 4.1 27.2 1.0
CD2 A:LEU116 4.3 23.9 1.0
CG A:PHE93 4.4 14.3 1.0
CG A:LEU141 4.6 20.5 1.0
CD2 A:HIS67 4.8 16.0 1.0
CG A:LEU116 4.8 23.4 1.0
OG A:SER48 4.8 15.0 1.0
CD2 A:LEU141 4.8 20.9 1.0
CE2 A:PHE93 4.8 16.2 1.0
CB A:SER48 4.9 14.9 1.0
CD2 A:PHE93 5.0 16.8 1.0

Fluorine binding site 5 out of 12 in 8g2l

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Fluorine binding site 5 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:19.2
occ:0.60
 F3 A:ETF404 0.0 19.2 0.6
F1 A:ETF404 0.8 19.2 0.4
C1 A:ETF404 0.9 19.2 0.4
C1 A:ETF404 1.3 17.8 0.6
F3 A:ETF404 1.4 19.6 0.4
F2 A:ETF404 2.0 19.3 0.4
C2 A:ETF404 2.1 17.5 0.4
F1 A:ETF404 2.2 19.7 0.6
F2 A:ETF404 2.2 17.2 0.6
C2 A:ETF404 2.2 15.9 0.6
O A:ETF404 2.7 16.4 0.4
O A:ETF404 2.7 14.8 0.6
OG A:SER48 3.0 15.0 1.0
CB A:SER48 3.1 14.9 1.0
CD1 A:LEU57 3.7 13.3 0.3
CD2 A:LEU57 3.9 16.4 0.7
CD1 A:LEU141 4.2 22.2 1.0
CG2 A:VAL294 4.3 17.3 1.0
ZN A:ZN401 4.5 18.5 1.0
CA A:SER48 4.5 14.3 1.0
NE2 A:HIS67 4.6 14.9 1.0
CD1 A:LEU116 4.7 27.2 1.0
CE1 A:HIS67 4.8 15.5 1.0
CD2 A:HIS67 4.9 16.0 1.0
CG A:LEU57 5.0 14.7 0.3
CZ A:PHE140 5.0 16.8 1.0

Fluorine binding site 6 out of 12 in 8g2l

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Fluorine binding site 6 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:19.6
occ:0.40
 F3 A:ETF404 0.0 19.6 0.4
C1 A:ETF404 1.3 19.2 0.4
F3 A:ETF404 1.4 19.2 0.6
F2 A:ETF404 2.1 19.3 0.4
C1 A:ETF404 2.2 17.8 0.6
F1 A:ETF404 2.2 19.2 0.4
C2 A:ETF404 2.3 17.5 0.4
C2 A:ETF404 2.3 15.9 0.6
O A:ETF404 2.7 16.4 0.4
F2 A:ETF404 2.7 17.2 0.6
O A:ETF404 2.8 14.8 0.6
CB A:SER48 3.2 14.9 1.0
CD1 A:LEU141 3.3 22.2 1.0
F1 A:ETF404 3.4 19.7 0.6
OG A:SER48 3.6 15.0 1.0
NE2 A:HIS67 3.6 14.9 1.0
CD2 A:HIS67 3.7 16.0 1.0
CE1 A:HIS67 3.8 15.5 1.0
ZN A:ZN401 4.0 18.5 1.0
ND1 A:HIS67 4.1 16.4 1.0
CG A:HIS67 4.1 16.8 1.0
CZ A:PHE140 4.1 16.8 1.0
CD2 A:LEU57 4.3 16.4 0.7
CD1 A:LEU57 4.3 13.3 0.3
CE2 A:PHE140 4.4 18.9 1.0
CA A:SER48 4.6 14.3 1.0
CG A:LEU141 4.7 20.5 1.0
CE1 A:PHE93 4.8 14.6 1.0
CD1 A:PHE93 4.8 14.0 1.0

Fluorine binding site 7 out of 12 in 8g2l

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Fluorine binding site 7 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 7 of Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:23.2
occ:0.60
 F1 B:ETF404 0.0 23.2 0.6
C1 B:ETF404 1.3 21.6 0.6
F1 B:ETF404 1.6 18.1 0.4
C1 B:ETF404 2.0 19.8 0.4
C2 B:ETF404 2.0 18.1 0.4
F2 B:ETF404 2.1 22.7 0.6
F3 B:ETF404 2.2 21.2 0.6
C2 B:ETF404 2.3 19.2 0.6
F2 B:ETF404 2.6 22.7 0.4
O B:ETF404 2.7 15.5 0.4
O B:ETF404 2.7 17.5 0.6
CG2 B:VAL294 3.1 20.8 1.0
C3N B:NAJ403 3.2 15.2 1.0
C2N B:NAJ403 3.2 16.1 1.0
F3 B:ETF404 3.2 24.8 0.4
OG B:SER48 3.2 17.8 1.0
C7N B:NAJ403 3.6 16.3 1.0
C4N B:NAJ403 3.6 15.7 1.0
N1N B:NAJ403 3.8 15.3 1.0
O7N B:NAJ403 3.9 18.5 1.0
CB B:SER48 4.1 18.0 1.0
C5N B:NAJ403 4.3 15.0 1.0
C6N B:NAJ403 4.3 14.6 1.0
N7N B:NAJ403 4.3 16.1 1.0
CB B:VAL294 4.5 20.5 1.0
O2D B:NAJ403 4.6 17.0 1.0
ZN B:ZN401 4.7 21.3 1.0
C1D B:NAJ403 4.7 17.2 1.0
CE1 B:PHE93 4.9 16.6 1.0

Fluorine binding site 8 out of 12 in 8g2l

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Fluorine binding site 8 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 8 of Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:18.1
occ:0.40
 F1 B:ETF404 0.0 18.1 0.4
F3 B:ETF404 0.8 21.2 0.6
C1 B:ETF404 1.2 21.6 0.6
C1 B:ETF404 1.3 19.8 0.4
F1 B:ETF404 1.6 23.2 0.6
F2 B:ETF404 2.2 22.7 0.4
F2 B:ETF404 2.2 22.7 0.6
F3 B:ETF404 2.2 24.8 0.4
C2 B:ETF404 2.4 18.1 0.4
C2 B:ETF404 2.4 19.2 0.6
O B:ETF404 2.9 15.5 0.4
O B:ETF404 3.0 17.5 0.6
OG B:SER48 3.0 17.8 1.0
CB B:SER48 3.3 18.0 1.0
CG2 B:VAL294 3.6 20.8 1.0
CD2 B:LEU57 4.0 21.9 1.0
C2N B:NAJ403 4.6 16.1 1.0
CA B:SER48 4.6 17.8 1.0
C3N B:NAJ403 4.7 15.2 1.0
CB B:VAL294 4.7 20.5 1.0
O2D B:NAJ403 4.7 17.0 1.0
CD1 B:LEU141 4.8 24.1 1.0
CD1 B:LEU116 4.8 27.7 1.0
ZN B:ZN401 4.8 21.3 1.0
C4N B:NAJ403 4.9 15.7 1.0
N1N B:NAJ403 4.9 15.3 1.0

Fluorine binding site 9 out of 12 in 8g2l

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Fluorine binding site 9 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 9 of Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:22.7
occ:0.60
 F2 B:ETF404 0.0 22.7 0.6
F2 B:ETF404 0.7 22.7 0.4
C1 B:ETF404 1.3 21.6 0.6
C1 B:ETF404 1.4 19.8 0.4
C2 B:ETF404 1.9 18.1 0.4
F1 B:ETF404 2.1 23.2 0.6
F1 B:ETF404 2.2 18.1 0.4
F3 B:ETF404 2.2 21.2 0.6
C2 B:ETF404 2.3 19.2 0.6
F3 B:ETF404 2.5 24.8 0.4
CE1 B:PHE93 3.2 16.6 1.0
O B:ETF404 3.2 15.5 0.4
O B:ETF404 3.6 17.5 0.6
CD1 B:PHE93 3.8 18.0 1.0
CZ B:PHE93 3.8 18.8 1.0
CD2 B:LEU116 3.9 26.4 1.0
O7N B:NAJ403 4.2 18.5 1.0
CD1 B:LEU141 4.2 24.1 1.0
C7N B:NAJ403 4.5 16.3 1.0
CD1 B:LEU116 4.5 27.7 1.0
C3N B:NAJ403 4.6 15.2 1.0
CG2 B:ILE318 4.6 18.4 1.0
C4N B:NAJ403 4.7 15.7 1.0
OG B:SER48 4.8 17.8 1.0
CG B:PHE93 4.8 17.1 1.0
CE2 B:PHE93 4.8 17.8 1.0
CG B:LEU116 4.8 24.6 1.0
CG2 B:VAL294 4.9 20.8 1.0
CD1 B:ILE318 4.9 22.3 1.0

Fluorine binding site 10 out of 12 in 8g2l

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Fluorine binding site 10 out of 12 in the Horse Liver Alcohol Dehydrogense His-51 Gln Form 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 10 of Horse Liver Alcohol Dehydrogense His-51 Gln Form Complexed with Nad+ and 2,2,2-Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:22.7
occ:0.40
 F2 B:ETF404 0.0 22.7 0.4
F2 B:ETF404 0.7 22.7 0.6
C1 B:ETF404 1.3 19.8 0.4
C1 B:ETF404 1.6 21.6 0.6
F3 B:ETF404 2.0 21.2 0.6
F3 B:ETF404 2.1 24.8 0.4
F1 B:ETF404 2.2 18.1 0.4
C2 B:ETF404 2.2 18.1 0.4
F1 B:ETF404 2.6 23.2 0.6
C2 B:ETF404 2.6 19.2 0.6
CE1 B:PHE93 3.4 16.6 1.0
O B:ETF404 3.5 15.5 0.4
CD1 B:LEU141 3.6 24.1 1.0
CD1 B:PHE93 3.7 18.0 1.0
CD2 B:LEU116 3.8 26.4 1.0
O B:ETF404 3.9 17.5 0.6
CZ B:PHE93 4.1 18.8 1.0
CD1 B:LEU116 4.1 27.7 1.0
CG B:LEU116 4.5 24.6 1.0
CG B:PHE93 4.6 17.1 1.0
O7N B:NAJ403 4.9 18.5 1.0
CG B:LEU141 4.9 21.0 1.0
OG B:SER48 4.9 17.8 1.0
CG2 B:ILE318 4.9 18.4 1.0
CE2 B:PHE93 5.0 17.8 1.0

Reference:

B.V.Plapp, E.G.Kovaleva. Histidine-51 Facilitates Deprotonation of the Zinc-Bound Ligand During Catalysis By Horse Liver Alcohol Dehydrogenase To Be Published.
Page generated: Fri Aug 2 19:33:54 2024

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