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Fluorine in PDB 1mg0: Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol

Enzymatic activity of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol, PDB code: 1mg0 was solved by J.K.Rubach, B.V.Plapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.114, 180.310, 86.912, 90.00, 105.99, 90.00
R / Rfree (%) 17.9 / 21.4

Other elements in 1mg0:

The structure of Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol also contains other interesting chemical elements:

Zinc (Zn) 8 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol (pdb code 1mg0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol, PDB code: 1mg0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 1mg0

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Fluorine binding site 1 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:19.9
occ:0.50
 F2 A:DFB378 0.0 19.9 0.5
C5 A:DFB378 0.9 14.8 0.5
C6 A:DFB378 1.1 15.9 0.5
C2 A:DFB378 1.3 18.8 0.5
C4 A:DFB378 2.0 15.8 0.5
C1 A:DFB378 2.1 15.7 0.5
C3 A:DFB378 2.4 18.6 0.5
C1 A:DFB378 2.5 18.3 0.5
C3 A:DFB378 2.6 16.0 0.5
C2 A:DFB378 2.7 15.9 0.5
F3 A:DFB378 2.7 19.2 0.5
C7N A:NAD377 2.9 12.5 1.0
C7 A:DFB378 3.0 18.2 0.5
C3N A:NAD377 3.1 13.1 1.0
O7N A:NAD377 3.1 12.4 1.0
C7 A:DFB378 3.3 15.6 0.5
C2N A:NAD377 3.5 12.1 1.0
N7N A:NAD377 3.5 10.1 1.0
O1 A:DFB378 3.6 14.1 1.0
C4 A:DFB378 3.7 19.1 0.5
C6 A:DFB378 3.7 19.3 0.5
CG2 A:VAL294 3.7 15.2 1.0
C4N A:NAD377 3.8 15.0 1.0
F3 A:DFB378 3.9 18.9 0.5
F2 A:DFB378 4.0 17.6 0.5
C5 A:DFB378 4.2 18.8 0.5
CD1 A:ILE318 4.3 11.5 1.0
N1N A:NAD377 4.4 10.8 1.0
OG A:SER48 4.5 14.4 1.0
CE1 A:PHE93 4.5 11.4 1.0
C5N A:NAD377 4.6 13.9 1.0
CD1 A:LEU116 4.7 25.3 1.0
CG2 A:ILE318 4.7 8.8 1.0
CD2 B:LEU309 4.7 17.7 1.0
CZ A:PHE93 4.8 10.2 1.0
C6N A:NAD377 4.9 12.6 1.0

Fluorine binding site 2 out of 16 in 1mg0

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Fluorine binding site 2 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:17.6
occ:0.50
 F2 A:DFB378 0.0 17.6 0.5
C5 A:DFB378 1.1 18.8 0.5
C6 A:DFB378 1.1 19.3 0.5
C2 A:DFB378 1.3 15.9 0.5
C4 A:DFB378 2.0 19.1 0.5
C1 A:DFB378 2.1 18.3 0.5
C1 A:DFB378 2.4 15.7 0.5
C3 A:DFB378 2.5 16.0 0.5
C3 A:DFB378 2.7 18.6 0.5
C2 A:DFB378 2.7 18.8 0.5
F3 A:DFB378 2.8 18.9 0.5
C7 A:DFB378 2.9 15.6 0.5
CB A:SER48 3.2 13.6 1.0
CD2 A:LEU57 3.2 21.3 1.0
C7 A:DFB378 3.3 18.2 0.5
OG A:SER48 3.5 14.4 1.0
O1 A:DFB378 3.6 14.1 1.0
C6 A:DFB378 3.7 15.9 0.5
C4 A:DFB378 3.7 15.8 0.5
F3 A:DFB378 4.0 19.2 0.5
F2 A:DFB378 4.0 19.9 0.5
CD1 A:LEU141 4.0 13.5 1.0
C5 A:DFB378 4.2 14.8 0.5
CZ A:PHE140 4.2 13.5 1.0
CA A:SER48 4.5 13.7 1.0
CG A:LEU57 4.6 19.1 1.0
CD1 A:LEU57 4.7 18.7 1.0
O A:SER48 4.8 13.4 1.0
C A:SER48 4.9 13.7 1.0
NE2 A:HIS67 4.9 10.8 1.0
CG2 A:VAL294 5.0 15.2 1.0

Fluorine binding site 3 out of 16 in 1mg0

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Fluorine binding site 3 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:19.2
occ:0.50
 F3 A:DFB378 0.0 19.2 0.5
C4 A:DFB378 0.9 15.8 0.5
C3 A:DFB378 1.3 18.6 0.5
C3 A:DFB378 1.5 16.0 0.5
F3 A:DFB378 2.0 18.9 0.5
C5 A:DFB378 2.2 14.8 0.5
C4 A:DFB378 2.4 19.1 0.5
C2 A:DFB378 2.4 18.8 0.5
F2 A:DFB378 2.7 19.9 0.5
C2 A:DFB378 2.9 15.9 0.5
CG2 A:VAL294 3.3 15.2 1.0
C6 A:DFB378 3.3 15.9 0.5
C1 A:DFB378 3.6 15.7 0.5
C5 A:DFB378 3.7 18.8 0.5
CD2 B:LEU309 3.7 17.7 1.0
CD2 A:LEU116 3.7 22.8 1.0
C1 A:DFB378 3.8 18.3 0.5
F2 A:DFB378 4.0 17.6 0.5
CD1 A:LEU116 4.0 25.3 1.0
CG A:LEU116 4.1 23.6 1.0
C6 A:DFB378 4.2 19.3 0.5
CD1 A:ILE318 4.2 11.5 1.0
CG1 A:VAL294 4.3 16.7 1.0
CB A:VAL294 4.4 15.2 1.0
CE B:MET306 4.7 31.1 1.0
CD1 A:LEU57 4.9 18.7 1.0

Fluorine binding site 4 out of 16 in 1mg0

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Fluorine binding site 4 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:18.9
occ:0.50
 F3 A:DFB378 0.0 18.9 0.5
C4 A:DFB378 1.1 19.1 0.5
C3 A:DFB378 1.3 16.0 0.5
C3 A:DFB378 1.6 18.6 0.5
F3 A:DFB378 2.0 19.2 0.5
C4 A:DFB378 2.4 15.8 0.5
C5 A:DFB378 2.4 18.8 0.5
C2 A:DFB378 2.4 15.9 0.5
F2 A:DFB378 2.8 17.6 0.5
C2 A:DFB378 3.0 18.8 0.5
CD1 A:LEU57 3.2 18.7 1.0
C6 A:DFB378 3.4 19.3 0.5
CD2 A:LEU57 3.5 21.3 1.0
C5 A:DFB378 3.6 14.8 0.5
C1 A:DFB378 3.7 18.3 0.5
C1 A:DFB378 3.8 15.7 0.5
CG2 A:VAL294 3.9 15.2 1.0
F2 A:DFB378 3.9 19.9 0.5
CG A:LEU57 4.0 19.1 1.0
CG1 A:VAL294 4.1 16.7 1.0
CG A:LEU116 4.1 23.6 1.0
CD2 A:LEU116 4.2 22.8 1.0
C6 A:DFB378 4.2 15.9 0.5
CD1 A:LEU116 4.4 25.3 1.0
CB A:VAL294 4.6 15.2 1.0
CB A:LEU57 4.9 18.3 1.0

Fluorine binding site 5 out of 16 in 1mg0

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Fluorine binding site 5 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:22.0
occ:0.50
 F2 B:DFB378 0.0 22.0 0.5
C6 B:DFB378 0.9 18.6 0.5
C5 B:DFB378 1.0 18.8 0.5
C2 B:DFB378 1.3 19.6 0.5
C1 B:DFB378 2.0 18.8 0.5
C4 B:DFB378 2.1 18.7 0.5
C3 B:DFB378 2.4 20.3 0.5
C1 B:DFB378 2.5 19.1 0.5
C2 B:DFB378 2.8 20.1 0.5
C3 B:DFB378 2.8 19.9 0.5
F3 B:DFB378 2.8 19.6 0.5
C7N B:NAD377 2.9 13.1 1.0
C7 B:DFB378 2.9 18.7 0.5
O7N B:NAD377 3.0 13.6 1.0
C3N B:NAD377 3.1 13.7 1.0
C7 B:DFB378 3.2 19.1 0.5
C2N B:NAD377 3.5 12.0 1.0
N7N B:NAD377 3.5 13.6 1.0
O1 B:DFB378 3.6 19.1 1.0
C4 B:DFB378 3.7 19.5 0.5
C6 B:DFB378 3.7 19.2 0.5
C4N B:NAD377 3.7 15.7 1.0
CG2 B:VAL294 3.8 17.9 1.0
F2 B:DFB378 4.1 21.9 0.5
F3 B:DFB378 4.1 21.6 0.5
C5 B:DFB378 4.2 18.9 0.5
CD1 B:ILE318 4.2 14.2 1.0
N1N B:NAD377 4.4 10.7 1.0
CG2 B:ILE318 4.4 14.4 1.0
CE1 B:PHE93 4.4 12.2 1.0
OG B:SER48 4.4 17.4 1.0
C5N B:NAD377 4.6 14.2 1.0
CZ B:PHE93 4.7 12.0 1.0
CD2 A:LEU309 4.9 19.9 1.0
C6N B:NAD377 4.9 13.5 1.0
CD1 B:LEU116 4.9 29.7 1.0

Fluorine binding site 6 out of 16 in 1mg0

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Fluorine binding site 6 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:21.9
occ:0.50
 F2 B:DFB378 0.0 21.9 0.5
C5 B:DFB378 1.0 18.9 0.5
C6 B:DFB378 1.1 19.2 0.5
C2 B:DFB378 1.3 20.1 0.5
C4 B:DFB378 2.0 19.5 0.5
C1 B:DFB378 2.2 19.1 0.5
C3 B:DFB378 2.5 19.9 0.5
C1 B:DFB378 2.5 18.8 0.5
C3 B:DFB378 2.7 20.3 0.5
C2 B:DFB378 2.8 19.6 0.5
F3 B:DFB378 2.8 21.6 0.5
C7 B:DFB378 3.0 19.1 0.5
CB B:SER48 3.2 15.1 1.0
C7 B:DFB378 3.4 18.7 0.5
CD2 B:LEU57 3.5 23.1 1.0
OG B:SER48 3.5 17.4 1.0
O1 B:DFB378 3.6 19.1 1.0
C6 B:DFB378 3.7 18.6 0.5
C4 B:DFB378 3.7 18.7 0.5
CD1 B:LEU141 3.9 19.4 1.0
F3 B:DFB378 4.0 19.6 0.5
F2 B:DFB378 4.1 22.0 0.5
CZ B:PHE140 4.1 14.1 1.0
C5 B:DFB378 4.2 18.8 0.5
CA B:SER48 4.5 15.2 1.0
O B:SER48 4.7 15.0 1.0
CG B:LEU57 4.7 21.9 1.0
C B:SER48 4.8 15.2 1.0
CD1 B:LEU57 4.8 20.5 1.0
CE2 B:PHE140 4.8 14.6 1.0
NE2 B:HIS67 4.9 16.6 1.0
CG2 B:VAL294 5.0 17.9 1.0
CG B:LEU141 5.0 17.2 1.0

Fluorine binding site 7 out of 16 in 1mg0

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Fluorine binding site 7 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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 Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:19.6
occ:0.50
 F3 B:DFB378 0.0 19.6 0.5
C4 B:DFB378 0.8 18.7 0.5
C3 B:DFB378 1.3 20.3 0.5
C3 B:DFB378 1.5 19.9 0.5
F3 B:DFB378 2.0 21.6 0.5
C5 B:DFB378 2.1 18.8 0.5
C4 B:DFB378 2.4 19.5 0.5
C2 B:DFB378 2.4 19.6 0.5
F2 B:DFB378 2.8 22.0 0.5
C2 B:DFB378 2.9 20.1 0.5
C6 B:DFB378 3.2 18.6 0.5
CG2 B:VAL294 3.3 17.9 1.0
CD2 B:LEU116 3.4 29.6 1.0
C1 B:DFB378 3.6 18.8 0.5
C5 B:DFB378 3.7 18.9 0.5
C1 B:DFB378 3.8 19.1 0.5
CD2 A:LEU309 3.9 19.9 1.0
F2 B:DFB378 4.0 21.9 0.5
CD1 B:ILE318 4.2 14.2 1.0
C6 B:DFB378 4.2 19.2 0.5
CG B:LEU116 4.2 27.7 1.0
CG1 B:VAL294 4.3 17.4 1.0
CD1 B:LEU116 4.4 29.7 1.0
CB B:VAL294 4.4 17.2 1.0
CD1 B:LEU57 4.8 20.5 1.0

Fluorine binding site 8 out of 16 in 1mg0

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Fluorine binding site 8 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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 Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:21.6
occ:0.50
 F3 B:DFB378 0.0 21.6 0.5
C4 B:DFB378 1.2 19.5 0.5
C3 B:DFB378 1.3 19.9 0.5
C3 B:DFB378 1.7 20.3 0.5
F3 B:DFB378 2.0 19.6 0.5
C4 B:DFB378 2.4 18.7 0.5
C5 B:DFB378 2.4 18.9 0.5
C2 B:DFB378 2.5 20.1 0.5
F2 B:DFB378 2.8 21.9 0.5
C2 B:DFB378 3.1 19.6 0.5
CD1 B:LEU57 3.1 20.5 1.0
C6 B:DFB378 3.5 19.2 0.5
CD2 B:LEU57 3.6 23.1 1.0
C5 B:DFB378 3.6 18.8 0.5
C1 B:DFB378 3.8 19.1 0.5
C1 B:DFB378 3.8 18.8 0.5
CG B:LEU57 3.9 21.9 1.0
CG2 B:VAL294 3.9 17.9 1.0
CD2 B:LEU116 3.9 29.6 1.0
CG1 B:VAL294 4.1 17.4 1.0
F2 B:DFB378 4.1 22.0 0.5
C6 B:DFB378 4.2 18.6 0.5
CG B:LEU116 4.3 27.7 1.0
CB B:VAL294 4.6 17.2 1.0
CD1 B:LEU116 4.7 29.7 1.0

Fluorine binding site 9 out of 16 in 1mg0

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Fluorine binding site 9 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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 Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F378

b:19.4
occ:0.50
 F2 C:DFB378 0.0 19.4 0.5
C5 C:DFB378 0.9 19.5 0.5
C6 C:DFB378 1.0 18.5 0.5
C2 C:DFB378 1.3 19.4 0.5
C4 C:DFB378 2.1 19.1 0.5
C1 C:DFB378 2.2 18.6 0.5
C3 C:DFB378 2.4 18.8 0.5
C1 C:DFB378 2.5 18.3 0.5
F3 C:DFB378 2.8 19.0 0.5
C3 C:DFB378 2.8 19.7 0.5
C2 C:DFB378 2.9 19.2 0.5
C7N C:NAD377 2.9 13.1 1.0
C7 C:DFB378 3.0 19.2 0.5
O7N C:NAD377 3.1 14.2 1.0
C3N C:NAD377 3.1 12.9 1.0
C7 C:DFB378 3.4 19.6 0.5
C2N C:NAD377 3.4 12.6 1.0
N7N C:NAD377 3.5 13.3 1.0
O1 C:DFB378 3.6 18.0 1.0
CG2 C:VAL294 3.7 17.9 1.0
C4 C:DFB378 3.7 19.1 0.5
C6 C:DFB378 3.7 18.2 0.5
C4N C:NAD377 3.8 15.2 1.0
F3 C:DFB378 4.1 21.2 0.5
C5 C:DFB378 4.2 18.3 0.5
F2 C:DFB378 4.2 18.8 0.5
CD1 C:ILE318 4.2 14.0 1.0
N1N C:NAD377 4.3 14.5 1.0
OG C:SER48 4.4 13.3 1.0
CD2 D:LEU309 4.6 20.5 1.0
CE1 C:PHE93 4.6 14.4 1.0
C5N C:NAD377 4.7 15.5 1.0
CD1 C:LEU116 4.7 26.3 1.0
CG2 C:ILE318 4.8 11.8 1.0
CZ C:PHE93 4.8 12.8 1.0
C6N C:NAD377 4.9 14.1 1.0

Fluorine binding site 10 out of 16 in 1mg0

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Fluorine binding site 10 out of 16 in the Horse Liver Alcohol Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol


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 Dehydrogenase Complexed with Nad+ and 2, 3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F378

b:18.8
occ:0.50
 F2 C:DFB378 0.0 18.8 0.5
C5 C:DFB378 0.8 18.3 0.5
C6 C:DFB378 1.3 18.2 0.5
C2 C:DFB378 1.3 19.2 0.5
C4 C:DFB378 1.8 19.1 0.5
C1 C:DFB378 2.3 18.3 0.5
C3 C:DFB378 2.4 19.7 0.5
C1 C:DFB378 2.5 18.6 0.5
C3 C:DFB378 2.7 18.8 0.5
F3 C:DFB378 2.8 21.2 0.5
C2 C:DFB378 2.9 19.4 0.5
C7 C:DFB378 3.0 19.6 0.5
CD2 C:LEU57 3.2 21.4 1.0
CB C:SER48 3.4 14.7 1.0
C7 C:DFB378 3.6 19.2 0.5
OG C:SER48 3.7 13.3 1.0
C4 C:DFB378 3.7 19.1 0.5
C6 C:DFB378 3.7 18.5 0.5
CD1 C:LEU141 3.8 15.7 1.0
O1 C:DFB378 3.9 18.0 1.0
F3 C:DFB378 3.9 19.0 0.5
CZ C:PHE140 4.0 12.5 1.0
C5 C:DFB378 4.2 19.5 0.5
F2 C:DFB378 4.2 19.4 0.5
CG C:LEU57 4.5 20.3 1.0
CA C:SER48 4.6 13.8 1.0
CD1 C:LEU57 4.6 21.8 1.0
CD2 C:LEU141 4.8 15.9 1.0
O C:SER48 4.8 14.2 1.0
CE2 C:PHE140 4.8 11.7 1.0
CE1 C:PHE140 4.8 13.3 1.0
CG C:LEU141 4.8 14.7 1.0
CD1 C:LEU116 4.9 26.3 1.0
C C:SER48 4.9 14.5 1.0

Reference:

J.K.Rubach, B.V.Plapp. Mobility of Fluorobenzyl Alcohols Bound to Liver Alcohol Dehydrogenases As Determined By uc(Nmr) and X-Ray Crystallographic Studies Biochemistry V. 41 15770 2002.
ISSN: ISSN 0006-2960
PubMed: 12501206
DOI: 10.1021/BI026581H
Page generated: Wed Jul 31 11:52:28 2024

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