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Fluorine in PDB 1mgo: Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant

Enzymatic activity of Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant, PDB code: 1mgo 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 / 1.20
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.144, 51.308, 93.481, 91.98, 103.01, 109.81
R / Rfree (%) 18.8 / 20.9

Other elements in 1mgo:

The structure of Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant 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 PHE93ALA Mutant (pdb code 1mgo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant, PDB code: 1mgo:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 1mgo

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Fluorine binding site 1 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:32.3
occ:0.50
 F2 B:PFB600 0.0 32.3 0.5
C2 B:PFB600 1.4 31.1 0.5
C3 B:PFB600 2.3 28.9 0.5
C1 B:PFB600 2.4 34.3 0.5
F3 B:PFB600 2.7 26.8 0.5
O1 B:PFB600 2.7 38.9 0.5
C7 B:PFB600 2.8 36.0 0.5
O B:HOH744 3.4 27.2 1.0
C4 B:PFB600 3.6 28.1 0.5
C6 B:PFB600 3.7 32.5 0.5
C5 B:PFB600 4.1 29.6 0.5
CG B:PRO136 4.3 23.3 1.0
NE2 B:HIS138 4.4 18.4 1.0
O B:HOH721 4.6 28.6 1.0
F4 B:PFB600 4.7 25.8 0.5
CE1 B:HIS138 4.7 18.8 1.0
F6 B:PFB600 4.8 35.1 0.5
CB B:PRO136 4.9 20.7 1.0

Fluorine binding site 2 out of 10 in 1mgo

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Fluorine binding site 2 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:26.8
occ:0.50
 F3 B:PFB600 0.0 26.8 0.5
C3 B:PFB600 1.3 28.9 0.5
C4 B:PFB600 2.3 28.1 0.5
C2 B:PFB600 2.4 31.1 0.5
F4 B:PFB600 2.6 25.8 0.5
F2 B:PFB600 2.7 32.3 0.5
O B:PRO136 3.2 20.0 1.0
NE2 B:HIS138 3.3 18.4 1.0
CD2 B:HIS138 3.6 18.9 1.0
C5 B:PFB600 3.6 29.6 0.5
C1 B:PFB600 3.6 34.3 0.5
C B:PRO136 3.7 19.4 1.0
O B:HOH721 3.7 28.6 1.0
CE1 B:HIS138 3.8 18.8 1.0
CB B:PRO136 3.8 20.7 1.0
O B:HOH744 3.8 27.2 1.0
CG B:PRO136 3.9 23.3 1.0
C6 B:PFB600 4.1 32.5 0.5
CG B:HIS138 4.2 16.7 1.0
N B:ILE137 4.2 18.0 1.0
ND1 B:HIS138 4.2 19.0 1.0
N B:HIS138 4.3 15.7 1.0
CA B:PRO136 4.3 20.7 1.0
CA B:ILE137 4.4 16.2 1.0
C B:ILE137 4.5 16.1 1.0
CD B:PRO62 4.7 16.2 1.0
F5 B:PFB600 4.7 27.2 0.5
C7 B:PFB600 4.8 36.0 0.5
O1 B:PFB600 5.0 38.9 0.5
CD B:PRO136 5.0 21.5 1.0

Fluorine binding site 3 out of 10 in 1mgo

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Fluorine binding site 3 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:25.8
occ:0.50
 F4 B:PFB600 0.0 25.8 0.5
C4 B:PFB600 1.3 28.1 0.5
C3 B:PFB600 2.3 28.9 0.5
C5 B:PFB600 2.4 29.6 0.5
F3 B:PFB600 2.6 26.8 0.5
F5 B:PFB600 2.8 27.2 0.5
C B:ILE137 3.1 16.1 1.0
N B:HIS138 3.2 15.7 1.0
O B:ILE137 3.3 16.1 1.0
ND1 B:HIS138 3.3 19.0 1.0
CA B:HIS138 3.4 14.9 1.0
CG B:HIS138 3.5 16.7 1.0
C2 B:PFB600 3.6 31.1 0.5
CE1 B:HIS138 3.6 18.8 1.0
CB B:SER128 3.6 18.1 1.0
C6 B:PFB600 3.6 32.5 0.5
N B:ILE137 3.7 18.0 1.0
CD2 B:HIS138 3.9 18.9 1.0
NE2 B:HIS138 3.9 18.4 1.0
CA B:ILE137 3.9 16.2 1.0
C B:PRO136 3.9 19.4 1.0
CB B:PRO136 3.9 20.7 1.0
OG B:SER128 4.0 19.7 1.0
C1 B:PFB600 4.1 34.3 0.5
CB B:HIS138 4.1 15.3 1.0
O B:PRO136 4.2 20.0 1.0
O B:GLY121 4.5 16.3 1.0
CA B:PRO136 4.5 20.7 1.0
F2 B:PFB600 4.7 32.3 0.5
F6 B:PFB600 4.7 35.1 0.5
C B:HIS138 4.8 15.6 1.0
CG B:PRO136 4.9 23.3 1.0
CA B:SER128 5.0 17.6 1.0

Fluorine binding site 4 out of 10 in 1mgo

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Fluorine binding site 4 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:27.2
occ:0.50
 F5 B:PFB600 0.0 27.2 0.5
C5 B:PFB600 1.3 29.6 0.5
C6 B:PFB600 2.3 32.5 0.5
C4 B:PFB600 2.4 28.1 0.5
F6 B:PFB600 2.6 35.1 0.5
F4 B:PFB600 2.8 25.8 0.5
CB B:SER128 3.2 18.1 1.0
N B:SER128 3.4 18.2 1.0
CG2 B:THR122 3.6 21.7 1.0
C1 B:PFB600 3.6 34.3 0.5
C3 B:PFB600 3.6 28.9 0.5
C B:THR127 3.8 18.9 1.0
CA B:SER128 3.8 17.6 1.0
C2 B:PFB600 4.1 31.1 0.5
CA B:THR127 4.1 19.8 1.0
ND1 B:HIS138 4.2 19.0 1.0
O B:GLY121 4.4 16.3 1.0
O B:GLY126 4.4 19.5 1.0
CE1 B:HIS138 4.4 18.8 1.0
OG B:SER128 4.4 19.7 1.0
O B:THR127 4.5 19.1 1.0
CB B:THR122 4.5 19.7 1.0
C7 B:PFB600 4.7 36.0 0.5
F3 B:PFB600 4.7 26.8 0.5
CA B:THR122 4.9 17.1 1.0
N B:THR127 5.0 19.8 1.0

Fluorine binding site 5 out of 10 in 1mgo

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Fluorine binding site 5 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:35.1
occ:0.50
 F6 B:PFB600 0.0 35.1 0.5
C6 B:PFB600 1.4 32.5 0.5
C5 B:PFB600 2.3 29.6 0.5
C1 B:PFB600 2.4 34.3 0.5
F5 B:PFB600 2.6 27.2 0.5
C7 B:PFB600 2.8 36.0 0.5
C4 B:PFB600 3.6 28.1 0.5
C2 B:PFB600 3.7 31.1 0.5
O B:GLY126 3.7 19.5 1.0
O1 B:PFB600 3.8 38.9 0.5
C3 B:PFB600 4.1 28.9 0.5
O B:HOH714 4.4 33.4 1.0
CG2 B:THR122 4.5 21.7 1.0
CA B:THR127 4.6 19.8 1.0
F4 B:PFB600 4.7 25.8 0.5
C B:GLY126 4.8 18.1 1.0
F2 B:PFB600 4.8 32.3 0.5

Fluorine binding site 6 out of 10 in 1mgo

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Fluorine binding site 6 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:34.6
occ:0.50
 F2 B:PFB601 0.0 34.6 0.5
C2 B:PFB601 1.3 33.8 0.5
C1 B:PFB601 2.4 35.3 0.5
C3 B:PFB601 2.4 32.0 0.5
C7 B:PFB601 2.7 37.2 0.5
F3 B:PFB601 2.8 30.3 0.5
CE B:MET306 3.4 31.6 1.0
CD1 A:LEU57 3.5 28.2 1.0
SD B:MET306 3.5 29.9 1.0
C6 B:PFB601 3.6 34.7 0.5
C4 B:PFB601 3.6 32.9 0.5
CD1 A:LEU116 3.8 25.0 1.0
CG1 A:VAL294 3.8 20.8 1.0
O1 B:PFB601 3.9 37.4 0.5
O A:HOH579 4.1 33.3 1.0
C5 B:PFB601 4.1 33.6 0.5
CG A:LEU116 4.2 21.9 1.0
CD2 A:LEU116 4.4 23.6 1.0
CD2 B:LEU309 4.6 24.0 1.0
F6 B:PFB601 4.7 38.0 0.5
F4 B:PFB601 4.7 34.8 0.5
CG2 A:VAL294 4.8 23.0 1.0
CG B:MET306 4.8 23.6 1.0
CB A:VAL294 4.9 19.5 1.0

Fluorine binding site 7 out of 10 in 1mgo

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Fluorine binding site 7 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:30.3
occ:0.50
 F3 B:PFB601 0.0 30.3 0.5
C3 B:PFB601 1.3 32.0 0.5
C4 B:PFB601 2.3 32.9 0.5
C2 B:PFB601 2.4 33.8 0.5
CD2 B:LEU309 2.5 24.0 1.0
F4 B:PFB601 2.6 34.8 0.5
F2 B:PFB601 2.8 34.6 0.5
CG B:LEU309 3.4 21.2 1.0
SD B:MET306 3.5 29.9 1.0
C5 B:PFB601 3.6 33.6 0.5
C1 B:PFB601 3.6 35.3 0.5
CD2 A:LEU116 3.7 23.6 1.0
CD1 A:ILE318 3.7 19.6 1.0
CB B:LEU309 3.9 16.3 1.0
C6 B:PFB601 4.1 34.7 0.5
CE B:MET306 4.4 31.6 1.0
CG A:LEU116 4.5 21.9 1.0
CG2 A:VAL294 4.6 23.0 1.0
F5 B:PFB601 4.6 32.4 0.5
CD1 B:LEU309 4.7 18.5 1.0
CD1 A:LEU116 4.7 25.0 1.0
CG1 A:ILE318 4.8 17.5 1.0
C7 B:PFB601 4.8 37.2 0.5
CG1 A:VAL294 5.0 20.8 1.0

Fluorine binding site 8 out of 10 in 1mgo

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Fluorine binding site 8 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:34.8
occ:0.50
 F4 B:PFB601 0.0 34.8 0.5
C4 B:PFB601 1.3 32.9 0.5
C3 B:PFB601 2.3 32.0 0.5
C5 B:PFB601 2.3 33.6 0.5
F3 B:PFB601 2.6 30.3 0.5
F5 B:PFB601 2.7 32.4 0.5
N B:SER310 3.4 14.2 1.0
C6 B:PFB601 3.6 34.7 0.5
C2 B:PFB601 3.6 33.8 0.5
CA B:SER310 3.7 14.3 1.0
CB B:LEU309 3.8 16.3 1.0
C B:LEU309 3.8 13.7 1.0
CD1 A:ILE318 3.9 19.6 1.0
CB B:SER310 4.0 16.1 1.0
O B:MET306 4.0 15.9 1.0
CD2 B:LEU309 4.0 24.0 1.0
CD2 A:LEU116 4.0 23.6 1.0
CG B:LEU309 4.1 21.2 1.0
C1 B:PFB601 4.1 35.3 0.5
O B:LEU309 4.3 14.1 1.0
CG1 A:ILE318 4.3 17.5 1.0
SD B:MET306 4.3 29.9 1.0
CA B:LEU309 4.4 14.6 1.0
CZ A:PHE110 4.5 17.7 1.0
F6 B:PFB601 4.7 38.0 0.5
CE2 A:PHE110 4.7 15.5 1.0
F2 B:PFB601 4.7 34.6 0.5
CB B:MET306 4.7 18.3 1.0
CA B:MET306 4.8 17.1 1.0
OG B:SER310 4.8 16.5 1.0
C B:MET306 4.8 16.3 1.0
CG A:LEU116 4.9 21.9 1.0

Fluorine binding site 9 out of 10 in 1mgo

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Fluorine binding site 9 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:32.4
occ:0.50
 F5 B:PFB601 0.0 32.4 0.5
C5 B:PFB601 1.3 33.6 0.5
C4 B:PFB601 2.3 32.9 0.5
C6 B:PFB601 2.4 34.7 0.5
F4 B:PFB601 2.7 34.8 0.5
F6 B:PFB601 2.7 38.0 0.5
C3 B:PFB601 3.6 32.0 0.5
C1 B:PFB601 3.6 35.3 0.5
OG A:SER117 3.6 25.5 1.0
O B:HOH705 3.9 22.2 1.0
C2 B:PFB601 4.1 33.8 0.5
O B:MET306 4.2 15.9 1.0
CE2 A:PHE110 4.2 15.5 1.0
CZ A:PHE110 4.3 17.7 1.0
CB B:SER310 4.3 16.1 1.0
CA A:SER117 4.4 24.3 1.0
CB B:MET306 4.4 18.3 1.0
CB A:SER117 4.5 24.7 1.0
F3 B:PFB601 4.6 30.3 0.5
C7 B:PFB601 4.8 37.2 0.5
OG B:SER310 4.8 16.5 1.0
O1 B:PFB601 4.9 37.4 0.5
N A:SER117 4.9 22.5 1.0
C B:MET306 4.9 16.3 1.0
CD2 A:LEU116 5.0 23.6 1.0

Fluorine binding site 10 out of 10 in 1mgo

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Fluorine binding site 10 out of 10 in the Horse Liver Alcohol Dehydrogenase PHE93ALA Mutant


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 PHE93ALA Mutant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:38.0
occ:0.50
 F6 B:PFB601 0.0 38.0 0.5
C6 B:PFB601 1.3 34.7 0.5
C5 B:PFB601 2.3 33.6 0.5
C1 B:PFB601 2.4 35.3 0.5
O1 B:PFB601 2.5 37.4 0.5
F5 B:PFB601 2.7 32.4 0.5
C7 B:PFB601 2.8 37.2 0.5
CA A:SER117 3.3 24.3 1.0
O A:HOH551 3.5 33.0 1.0
O A:SER117 3.6 25.8 1.0
C4 B:PFB601 3.6 32.9 0.5
C2 B:PFB601 3.6 33.8 0.5
O A:LEU116 3.7 23.8 1.0
C A:SER117 3.9 24.6 1.0
C3 B:PFB601 4.1 32.0 0.5
N A:SER117 4.1 22.5 1.0
CB A:SER117 4.2 24.7 1.0
C A:LEU116 4.2 22.0 1.0
OG A:SER117 4.2 25.5 1.0
F4 B:PFB601 4.7 34.8 0.5
F2 B:PFB601 4.7 34.6 0.5
CG A:LEU116 4.8 21.9 1.0
CB B:MET306 4.8 18.3 1.0
CG B:MET306 4.9 23.6 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: Sun Dec 13 11:30:57 2020

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