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Fluorine in PDB 1qv7: Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol

Enzymatic activity of Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol, PDB code: 1qv7 was solved by L.A.Lebrun, D.-H.Park, S.Ramaswamy, 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
Cell size a, b, c (Å), α, β, γ (°) 44.050, 50.962, 92.466, 91.61, 103.03, 109.86
R / Rfree (%) 17.7 / 22.2

Other elements in 1qv7:

The structure of Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol 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 HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol (pdb code 1qv7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol, PDB code: 1qv7:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1qv7

Go back to Fluorine Binding Sites List in 1qv7
Fluorine binding site 1 out of 4 in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant 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 HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:40.3
occ:1.00
 F2 A:DFB378 0.0 40.3 1.0
C2 A:DFB378 1.3 36.5 1.0
C3 A:DFB378 2.4 35.9 1.0
C1 A:DFB378 2.4 34.4 1.0
F3 A:DFB378 2.8 38.8 1.0
C7 A:DFB378 3.0 34.1 1.0
CD2 A:LEU57 3.4 31.7 1.0
CD1 A:LEU141 3.5 26.6 1.0
CB A:SER48 3.5 22.5 1.0
OG A:SER48 3.6 24.1 1.0
C6 A:DFB378 3.7 32.4 1.0
C4 A:DFB378 3.7 35.4 1.0
O1 A:DFB378 3.7 30.6 1.0
CZ A:PHE140 4.0 21.6 1.0
C5 A:DFB378 4.1 31.7 1.0
CD2 A:LEU141 4.6 27.6 1.0
CG A:LEU141 4.6 23.2 1.0
CG A:LEU57 4.7 28.9 1.0
CE2 A:PHE140 4.7 20.2 1.0
CE1 A:PHE140 4.8 20.9 1.0
CA A:SER48 4.8 22.2 1.0
CD1 A:LEU57 4.9 31.3 1.0
NE2 A:HIS67 4.9 20.9 1.0
CE1 A:HIS67 5.0 21.5 1.0

Fluorine binding site 2 out of 4 in 1qv7

Go back to Fluorine Binding Sites List in 1qv7
Fluorine binding site 2 out of 4 in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant 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 HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:38.8
occ:1.00
 F3 A:DFB378 0.0 38.8 1.0
C3 A:DFB378 1.3 35.9 1.0
C4 A:DFB378 2.4 35.4 1.0
C2 A:DFB378 2.4 36.5 1.0
F2 A:DFB378 2.8 40.3 1.0
CD1 A:LEU57 3.4 31.3 1.0
CD2 A:LEU57 3.6 31.7 1.0
O A:HOH619 3.6 47.3 1.0
C5 A:DFB378 3.6 31.7 1.0
C1 A:DFB378 3.7 34.4 1.0
CD2 A:LEU116 3.8 33.4 1.0
CG A:LEU116 4.0 29.5 1.0
CG A:LEU57 4.1 28.9 1.0
C6 A:DFB378 4.1 32.4 1.0
CG2 A:VAL294 4.3 23.3 1.0
CD1 A:LEU116 4.4 30.9 1.0
CG1 A:VAL294 4.4 23.2 1.0

Fluorine binding site 3 out of 4 in 1qv7

Go back to Fluorine Binding Sites List in 1qv7
Fluorine binding site 3 out of 4 in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant 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 HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:45.7
occ:1.00
 F2 B:DFB378 0.0 45.7 1.0
C2 B:DFB378 1.3 44.5 1.0
C1 B:DFB378 2.4 42.0 1.0
C3 B:DFB378 2.5 43.6 1.0
F3 B:DFB378 2.8 46.2 1.0
C7 B:DFB378 3.0 40.2 1.0
CD2 B:LEU57 3.4 33.9 1.0
OG B:SER48 3.5 27.5 1.0
C6 B:DFB378 3.7 42.7 1.0
CB B:SER48 3.7 25.5 1.0
O1 B:DFB378 3.7 33.3 1.0
C4 B:DFB378 3.7 43.6 1.0
CD1 B:LEU141 3.8 30.0 1.0
C5 B:DFB378 4.1 43.5 1.0
CZ B:PHE140 4.5 24.1 1.0
CD1 B:LEU116 4.8 32.9 1.0
CD2 B:LEU141 4.8 29.1 1.0
CG B:LEU57 4.8 34.4 1.0
CG B:LEU141 4.9 24.9 1.0
CA B:SER48 4.9 25.3 1.0
NE2 B:HIS67 5.0 24.5 1.0

Fluorine binding site 4 out of 4 in 1qv7

Go back to Fluorine Binding Sites List in 1qv7
Fluorine binding site 4 out of 4 in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant 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 HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,3-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:46.2
occ:1.00
 F3 B:DFB378 0.0 46.2 1.0
C3 B:DFB378 1.3 43.6 1.0
C4 B:DFB378 2.3 43.6 1.0
C2 B:DFB378 2.4 44.5 1.0
F2 B:DFB378 2.8 45.7 1.0
CD2 B:LEU116 3.5 32.1 1.0
C5 B:DFB378 3.6 43.5 1.0
CD2 B:LEU57 3.7 33.9 1.0
C1 B:DFB378 3.7 42.0 1.0
CD1 B:LEU57 3.7 37.0 1.0
CG B:LEU116 3.9 30.9 1.0
CD1 B:LEU116 4.0 32.9 1.0
C6 B:DFB378 4.1 42.7 1.0
CG2 B:VAL294 4.1 22.8 1.0
CG1 B:VAL294 4.2 24.9 1.0
CG B:LEU57 4.4 34.4 1.0
CB B:VAL294 4.8 22.1 1.0

Reference:

L.A.Lebrun, D.-H.Park, S.Ramaswamy, B.V.Plapp. Participation of Histidine-51 in Catalysis By Horse Liver Alcohol Dehydrogenase. Biochemistry V. 43 3014 2004.
ISSN: ISSN 0006-2960
PubMed: 15023053
DOI: 10.1021/BI036103M
Page generated: Wed Jul 31 12:33:01 2024

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