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Fluorine in PDB 1qv6: Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-Difluorobenzyl Alcohol

Enzymatic activity of Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-Difluorobenzyl Alcohol

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-Difluorobenzyl Alcohol:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-Difluorobenzyl Alcohol, PDB code: 1qv6 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) 10.00 / 1.80
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.255, 51.115, 92.722, 91.61, 103.05, 109.90
R / Rfree (%) 15.7 / 20.3

Other elements in 1qv6:

The structure of Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-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 2,4-Difluorobenzyl Alcohol (pdb code 1qv6). 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 2,4-Difluorobenzyl Alcohol, PDB code: 1qv6:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1qv6

Go back to Fluorine Binding Sites List in 1qv6
Fluorine binding site 1 out of 4 in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-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 2,4-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:21.8
occ:1.00
 F2 A:24B378 0.0 21.8 1.0
C2 A:24B378 1.3 16.4 1.0
C3 A:24B378 2.3 17.9 1.0
C1 A:24B378 2.4 16.5 1.0
C7 A:24B378 2.8 15.8 1.0
CD2 A:LEU57 3.3 21.3 1.0
CB A:SER48 3.4 16.0 1.0
O1 A:24B378 3.5 16.1 1.0
OG A:SER48 3.5 17.8 1.0
C4 A:24B378 3.6 17.8 1.0
CD1 A:LEU141 3.6 16.1 1.0
C6 A:24B378 3.6 19.5 1.0
CZ A:PHE140 3.9 16.1 1.0
C5 A:24B378 4.1 15.9 1.0
CE2 A:PHE140 4.6 16.7 1.0
CG A:LEU57 4.6 21.2 1.0
CG A:LEU141 4.7 14.8 1.0
F4 A:24B378 4.7 18.3 1.0
CA A:SER48 4.7 16.2 1.0
CE1 A:PHE140 4.7 14.1 1.0
NE2 A:HIS67 4.8 18.1 1.0
CD1 A:LEU57 4.8 22.3 1.0
CE1 A:HIS67 4.9 15.6 1.0
CD2 A:LEU141 4.9 15.7 1.0
CD1 A:LEU116 5.0 23.9 1.0

Fluorine binding site 2 out of 4 in 1qv6

Go back to Fluorine Binding Sites List in 1qv6
Fluorine binding site 2 out of 4 in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-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 2,4-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F378

b:18.3
occ:1.00
 F4 A:24B378 0.0 18.3 1.0
C4 A:24B378 1.3 17.8 1.0
C3 A:24B378 2.3 17.9 1.0
C5 A:24B378 2.3 15.9 1.0
CD2 A:LEU116 3.3 23.6 1.0
O A:HOH872 3.5 28.5 1.0
CD2 B:LEU309 3.5 21.6 1.0
CD1 A:LEU116 3.5 23.9 1.0
C2 A:24B378 3.6 16.4 1.0
C6 A:24B378 3.6 19.5 1.0
CG2 A:VAL294 3.6 13.5 1.0
CG A:LEU116 4.0 22.9 1.0
CG1 A:VAL294 4.1 15.9 1.0
C1 A:24B378 4.1 16.5 1.0
CD1 A:ILE318 4.2 10.5 1.0
CE B:MET306 4.3 27.9 1.0
CB A:VAL294 4.5 13.3 1.0
SD B:MET306 4.5 32.7 1.0
F2 A:24B378 4.7 21.8 1.0
CG B:LEU309 4.9 16.9 1.0

Fluorine binding site 3 out of 4 in 1qv6

Go back to Fluorine Binding Sites List in 1qv6
Fluorine binding site 3 out of 4 in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-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 2,4-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:24.1
occ:1.00
 F2 B:24B378 0.0 24.1 1.0
C2 B:24B378 1.3 22.7 1.0
C3 B:24B378 2.4 20.0 1.0
C1 B:24B378 2.4 20.4 1.0
C7 B:24B378 2.9 17.9 1.0
CB B:SER48 3.3 21.1 1.0
OG B:SER48 3.3 21.0 1.0
CD2 B:LEU57 3.4 24.7 1.0
CD1 B:LEU141 3.4 22.1 1.0
O1 B:24B378 3.6 18.6 1.0
C4 B:24B378 3.6 22.1 1.0
C6 B:24B378 3.7 20.3 1.0
CZ B:PHE140 3.9 18.6 1.0
C5 B:24B378 4.1 18.1 1.0
CE2 B:PHE140 4.6 20.6 1.0
CA B:SER48 4.6 20.2 1.0
CG B:LEU141 4.6 19.3 1.0
NE2 B:HIS67 4.7 19.4 1.0
CG B:LEU57 4.7 25.4 1.0
CD1 B:LEU116 4.7 26.5 1.0
CE1 B:HIS67 4.7 20.4 1.0
F4 B:24B378 4.8 21.9 1.0
CE1 B:PHE140 4.8 18.8 1.0
CD2 B:LEU141 4.9 23.1 1.0
C B:SER48 5.0 19.8 1.0
O B:SER48 5.0 19.7 1.0

Fluorine binding site 4 out of 4 in 1qv6

Go back to Fluorine Binding Sites List in 1qv6
Fluorine binding site 4 out of 4 in the Horse Liver Alcohol Dehydrogenase HIS51GLN/LYS228ARG Mutant Complexed with Nad+ and 2,4-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 2,4-Difluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F378

b:21.9
occ:1.00
 F4 B:24B378 0.0 21.9 1.0
C4 B:24B378 1.3 22.1 1.0
C5 B:24B378 2.3 18.1 1.0
C3 B:24B378 2.4 20.0 1.0
CD2 B:LEU116 3.3 28.9 1.0
CD2 A:LEU309 3.5 20.3 1.0
CG2 B:VAL294 3.6 18.7 1.0
C6 B:24B378 3.6 20.3 1.0
C2 B:24B378 3.6 22.7 1.0
CD1 B:LEU116 3.6 26.5 1.0
O B:HOH620 3.8 34.7 1.0
CD1 B:ILE318 3.9 16.3 1.0
CG B:LEU116 4.0 23.9 1.0
C1 B:24B378 4.1 20.4 1.0
CG1 B:VAL294 4.3 19.2 1.0
SD A:MET306 4.5 33.6 1.0
CE A:MET306 4.5 31.2 1.0
CB B:VAL294 4.5 17.4 1.0
CG A:LEU309 4.8 16.8 1.0
F2 B:24B378 4.8 24.1 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 12:32:11 2024

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