Fluorine in PDB 6owp: Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol

Enzymatic activity of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol

All present enzymatic activity of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol, PDB code: 6owp 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) 19.97 / 1.14
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.280, 51.200, 92.310, 92.12, 102.98, 110.04
R / Rfree (%) 12.2 / 14.2

Other elements in 6owp:

The structure of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol (pdb code 6owp). 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol, PDB code: 6owp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6owp

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Fluorine binding site 1 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:15.1
occ:0.51
 F1 A:ETF404 0.0 15.1 0.5
C1 A:ETF404 1.3 10.1 0.5
F1 A:ETF404 1.6 10.2 0.5
F2 A:ETF404 2.1 12.6 0.5
C1 A:ETF404 2.1 10.5 0.5
C2 A:ETF404 2.2 10.0 0.5
F3 A:ETF404 2.2 11.3 0.5
C2 A:ETF404 2.4 10.5 0.5
F2 A:ETF404 2.6 11.0 0.5
O A:ETF404 2.7 8.9 0.5
O A:ETF404 3.0 8.3 0.5
C3N A:NAJ403 3.1 7.5 1.0
C2N A:NAJ403 3.3 7.3 1.0
CG2 A:VAL294 3.4 9.6 0.7
F3 A:ETF404 3.4 14.2 0.5
OG A:SER48 3.5 8.6 1.0
C4N A:NAJ403 3.5 8.2 1.0
C7N A:NAJ403 3.5 7.3 1.0
CG2 A:VAL294 3.6 9.7 0.3
N1N A:NAJ403 3.8 7.3 1.0
O7N A:NAJ403 3.8 8.3 1.0
C5N A:NAJ403 4.1 8.0 1.0
CH2 A:TRP93 4.2 8.6 1.0
C6N A:NAJ403 4.3 7.8 1.0
N7N A:NAJ403 4.3 8.2 1.0
CB A:SER48 4.3 8.5 1.0
CZ3 A:TRP93 4.4 8.3 1.0
O2D A:NAJ403 4.7 8.1 1.0
C1D A:NAJ403 4.7 7.3 1.0
ZN A:ZN401 4.8 8.9 0.9
CZ2 A:TRP93 4.8 8.7 1.0
CB A:VAL294 4.8 9.5 0.7
CB A:VAL294 4.9 9.2 0.3

Fluorine binding site 2 out of 12 in 6owp

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Fluorine binding site 2 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:10.2
occ:0.49
 F1 A:ETF404 0.0 10.2 0.5
F3 A:ETF404 0.7 11.3 0.5
C1 A:ETF404 1.2 10.1 0.5
C1 A:ETF404 1.4 10.5 0.5
F1 A:ETF404 1.6 15.1 0.5
F2 A:ETF404 2.1 12.6 0.5
F2 A:ETF404 2.2 11.0 0.5
F3 A:ETF404 2.3 14.2 0.5
C2 A:ETF404 2.4 10.5 0.5
C2 A:ETF404 2.4 10.0 0.5
O A:ETF404 2.8 8.9 0.5
OG A:SER48 2.9 8.6 1.0
O A:ETF404 3.0 8.3 0.5
CB A:SER48 3.3 8.5 1.0
CG2 A:VAL294 3.4 9.6 0.7
CD1 A:LEU57 3.8 13.4 0.3
CG2 A:VAL294 3.8 9.7 0.3
CD2 A:LEU57 4.1 12.7 0.7
O2D A:NAJ403 4.5 8.1 1.0
C2N A:NAJ403 4.5 7.3 1.0
C3N A:NAJ403 4.6 7.5 1.0
CA A:SER48 4.6 8.3 1.0
CD1 A:LEU116 4.6 14.0 1.0
CB A:VAL294 4.7 9.5 0.7
N1N A:NAJ403 4.7 7.3 1.0
CB A:VAL294 4.8 9.2 0.3
ZN A:ZN401 4.8 8.9 0.9
C4N A:NAJ403 4.8 8.2 1.0

Fluorine binding site 3 out of 12 in 6owp

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Fluorine binding site 3 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:12.6
occ:0.51
 F2 A:ETF404 0.0 12.6 0.5
F2 A:ETF404 0.8 11.0 0.5
C1 A:ETF404 1.3 10.1 0.5
C1 A:ETF404 1.6 10.5 0.5
F1 A:ETF404 2.1 15.1 0.5
F1 A:ETF404 2.1 10.2 0.5
F3 A:ETF404 2.2 11.3 0.5
C2 A:ETF404 2.4 10.5 0.5
C2 A:ETF404 2.4 10.0 0.5
F3 A:ETF404 2.7 14.2 0.5
CZ3 A:TRP93 3.0 8.3 1.0
CH2 A:TRP93 3.3 8.6 1.0
O A:ETF404 3.5 8.9 0.5
CE3 A:TRP93 3.6 8.0 1.0
O A:ETF404 3.7 8.3 0.5
CD2 A:LEU116 3.8 12.9 1.0
CD1 A:LEU116 3.9 14.0 1.0
CZ2 A:TRP93 4.2 8.7 1.0
CD1 A:LEU141 4.2 11.3 1.0
CD2 A:TRP93 4.4 7.4 1.0
CG A:LEU116 4.4 12.4 1.0
O7N A:NAJ403 4.6 8.3 1.0
CE2 A:TRP93 4.6 8.3 1.0
C3N A:NAJ403 4.8 7.5 1.0
OG A:SER48 4.8 8.6 1.0
C7N A:NAJ403 4.8 7.3 1.0
CG2 A:VAL294 4.9 9.6 0.7
C4N A:NAJ403 4.9 8.2 1.0
CD1 A:LEU57 5.0 13.4 0.3

Fluorine binding site 4 out of 12 in 6owp

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Fluorine binding site 4 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:11.0
occ:0.49
 F2 A:ETF404 0.0 11.0 0.5
F2 A:ETF404 0.8 12.6 0.5
C1 A:ETF404 1.3 10.5 0.5
C1 A:ETF404 1.5 10.1 0.5
F3 A:ETF404 2.0 11.3 0.5
F3 A:ETF404 2.1 14.2 0.5
C2 A:ETF404 2.2 10.5 0.5
F1 A:ETF404 2.2 10.2 0.5
C2 A:ETF404 2.4 10.0 0.5
F1 A:ETF404 2.6 15.1 0.5
CZ3 A:TRP93 3.1 8.3 1.0
CE3 A:TRP93 3.4 8.0 1.0
O A:ETF404 3.5 8.9 0.5
CD1 A:LEU141 3.5 11.3 1.0
CH2 A:TRP93 3.6 8.6 1.0
O A:ETF404 3.6 8.3 0.5
CD1 A:LEU116 3.9 14.0 1.0
CD2 A:LEU116 4.1 12.9 1.0
CD2 A:TRP93 4.1 7.4 1.0
CZ2 A:TRP93 4.2 8.7 1.0
CE2 A:TRP93 4.5 8.3 1.0
CG A:LEU116 4.6 12.4 1.0
OG A:SER48 4.8 8.6 1.0
CG A:LEU141 4.8 10.4 1.0
CD1 A:LEU57 4.8 13.4 0.3
CD2 A:LEU141 4.8 12.9 1.0
CB A:SER48 4.9 8.5 1.0
CD2 A:HIS67 4.9 8.8 1.0

Fluorine binding site 5 out of 12 in 6owp

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Fluorine binding site 5 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:11.3
occ:0.51
 F3 A:ETF404 0.0 11.3 0.5
F1 A:ETF404 0.7 10.2 0.5
C1 A:ETF404 1.1 10.5 0.5
C1 A:ETF404 1.3 10.1 0.5
F3 A:ETF404 1.6 14.2 0.5
F2 A:ETF404 2.0 11.0 0.5
F2 A:ETF404 2.2 12.6 0.5
F1 A:ETF404 2.2 15.1 0.5
C2 A:ETF404 2.2 10.5 0.5
C2 A:ETF404 2.4 10.0 0.5
O A:ETF404 2.8 8.9 0.5
O A:ETF404 2.9 8.3 0.5
OG A:SER48 3.0 8.6 1.0
CB A:SER48 3.0 8.5 1.0
CD1 A:LEU57 3.6 13.4 0.3
CD2 A:LEU57 3.8 12.7 0.7
CG2 A:VAL294 4.1 9.6 0.7
CA A:SER48 4.4 8.3 1.0
CG2 A:VAL294 4.5 9.7 0.3
CD1 A:LEU141 4.5 11.3 1.0
CD1 A:LEU116 4.6 14.0 1.0
ZN A:ZN401 4.6 8.9 0.9
NE2 A:HIS67 4.7 9.3 1.0
O2D A:NAJ403 4.9 8.1 1.0
CE1 A:HIS67 5.0 8.6 1.0
CZ3 A:TRP93 5.0 8.3 1.0

Fluorine binding site 6 out of 12 in 6owp

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Fluorine binding site 6 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:14.2
occ:0.49
 F3 A:ETF404 0.0 14.2 0.5
C1 A:ETF404 1.3 10.5 0.5
F3 A:ETF404 1.6 11.3 0.5
C2 A:ETF404 2.1 10.5 0.5
F2 A:ETF404 2.1 11.0 0.5
C1 A:ETF404 2.1 10.1 0.5
F1 A:ETF404 2.3 10.2 0.5
C2 A:ETF404 2.4 10.0 0.5
F2 A:ETF404 2.7 12.6 0.5
O A:ETF404 2.8 8.3 0.5
O A:ETF404 2.9 8.9 0.5
CB A:SER48 3.2 8.5 1.0
CD1 A:LEU141 3.3 11.3 1.0
F1 A:ETF404 3.4 15.1 0.5
NE2 A:HIS67 3.6 9.3 1.0
OG A:SER48 3.6 8.6 1.0
CE1 A:HIS67 3.8 8.6 1.0
CD2 A:HIS67 3.8 8.8 1.0
ZN A:ZN401 4.1 8.9 0.9
CZ A:PHE140 4.1 10.3 1.0
CD1 A:LEU57 4.2 13.4 0.3
ND1 A:HIS67 4.2 8.1 1.0
CG A:HIS67 4.2 8.1 1.0
CD2 A:LEU57 4.2 12.7 0.7
CE2 A:PHE140 4.4 10.8 1.0
CA A:SER48 4.6 8.3 1.0
CG A:LEU141 4.7 10.4 1.0
CE3 A:TRP93 4.7 8.0 1.0
CZ3 A:TRP93 4.8 8.3 1.0
C A:SER48 4.9 8.4 1.0
CD2 A:TRP93 4.9 7.4 1.0

Fluorine binding site 7 out of 12 in 6owp

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Fluorine binding site 7 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:18.8
occ:0.55
 F1 B:ETF404 0.0 18.8 0.6
C1 B:ETF404 1.3 12.1 0.6
F1 B:ETF404 1.7 12.3 0.5
F2 B:ETF404 2.1 17.1 0.6
C1 B:ETF404 2.2 12.1 0.5
F3 B:ETF404 2.2 13.8 0.6
C2 B:ETF404 2.2 11.1 0.5
C2 B:ETF404 2.4 13.1 0.6
F2 B:ETF404 2.6 12.8 0.5
O B:ETF404 2.8 13.1 0.6
O B:ETF404 2.9 10.9 0.5
C3N B:NAJ403 3.1 9.2 1.0
CG2 B:VAL294 3.2 12.2 0.6
C2N B:NAJ403 3.3 8.9 1.0
C7N B:NAJ403 3.5 9.4 1.0
F3 B:ETF404 3.5 16.5 0.5
C4N B:NAJ403 3.5 10.2 1.0
OG B:SER48 3.5 10.6 1.0
O7N B:NAJ403 3.7 9.9 1.0
N1N B:NAJ403 3.8 9.3 1.0
CG2 B:VAL294 3.8 10.7 0.4
CH2 B:TRP93 4.1 10.5 1.0
C5N B:NAJ403 4.1 9.7 1.0
N7N B:NAJ403 4.2 9.8 1.0
C6N B:NAJ403 4.3 9.5 1.0
CB B:SER48 4.3 10.0 1.0
CZ3 B:TRP93 4.4 10.1 1.0
C1D B:NAJ403 4.7 9.5 1.0
O2D B:NAJ403 4.7 10.2 1.0
CB B:VAL294 4.7 11.4 0.6
ZN B:ZN401 4.8 11.2 0.9
CZ2 B:TRP93 4.8 10.6 1.0

Fluorine binding site 8 out of 12 in 6owp

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Fluorine binding site 8 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:12.3
occ:0.45
 F1 B:ETF404 0.0 12.3 0.5
F3 B:ETF404 0.6 13.8 0.6
C1 B:ETF404 1.2 12.1 0.6
C1 B:ETF404 1.4 12.1 0.5
F1 B:ETF404 1.7 18.8 0.6
F2 B:ETF404 2.1 17.1 0.6
F2 B:ETF404 2.2 12.8 0.5
F3 B:ETF404 2.3 16.5 0.5
C2 B:ETF404 2.4 11.1 0.5
C2 B:ETF404 2.4 13.1 0.6
O B:ETF404 2.8 13.1 0.6
O B:ETF404 2.9 10.9 0.5
OG B:SER48 2.9 10.6 1.0
CB B:SER48 3.2 10.0 1.0
CG2 B:VAL294 3.4 12.2 0.6
CG2 B:VAL294 4.0 10.7 0.4
CD2 B:LEU57 4.2 19.4 1.0
CA B:SER48 4.6 10.4 1.0
O2D B:NAJ403 4.6 10.2 1.0
C2N B:NAJ403 4.6 8.9 1.0
CB B:VAL294 4.6 11.4 0.6
C3N B:NAJ403 4.6 9.2 1.0
CD1 B:LEU116 4.7 17.2 1.0
N1N B:NAJ403 4.7 9.3 1.0
ZN B:ZN401 4.8 11.2 0.9
C4N B:NAJ403 4.8 10.2 1.0
CG1 B:VAL294 4.9 12.1 0.6
CH2 B:TRP93 5.0 10.5 1.0

Fluorine binding site 9 out of 12 in 6owp

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Fluorine binding site 9 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:17.1
occ:0.55
 F2 B:ETF404 0.0 17.1 0.6
F2 B:ETF404 0.8 12.8 0.5
C1 B:ETF404 1.3 12.1 0.6
C1 B:ETF404 1.6 12.1 0.5
F1 B:ETF404 2.1 18.8 0.6
F1 B:ETF404 2.1 12.3 0.5
F3 B:ETF404 2.1 13.8 0.6
C2 B:ETF404 2.4 13.1 0.6
C2 B:ETF404 2.4 11.1 0.5
F3 B:ETF404 2.7 16.5 0.5
CZ3 B:TRP93 3.0 10.1 1.0
CH2 B:TRP93 3.3 10.5 1.0
O B:ETF404 3.6 13.1 0.6
O B:ETF404 3.6 10.9 0.5
CE3 B:TRP93 3.7 9.5 1.0
CD2 B:LEU116 3.8 15.7 1.0
CD1 B:LEU116 4.0 17.2 1.0
CZ2 B:TRP93 4.2 10.6 1.0
CD1 B:LEU141 4.3 14.7 1.0
CD2 B:TRP93 4.5 9.6 1.0
CG B:LEU116 4.5 14.5 1.0
O7N B:NAJ403 4.6 9.9 1.0
CE2 B:TRP93 4.7 10.0 1.0
CG2 B:VAL294 4.7 12.2 0.6
OG B:SER48 4.7 10.6 1.0
C3N B:NAJ403 4.8 9.2 1.0
C7N B:NAJ403 4.8 9.4 1.0
C4N B:NAJ403 4.9 10.2 1.0

Fluorine binding site 10 out of 12 in 6owp

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Fluorine binding site 10 out of 12 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:12.8
occ:0.45
 F2 B:ETF404 0.0 12.8 0.5
F2 B:ETF404 0.8 17.1 0.6
C1 B:ETF404 1.3 12.1 0.5
C1 B:ETF404 1.5 12.1 0.6
F3 B:ETF404 2.0 13.8 0.6
F3 B:ETF404 2.1 16.5 0.5
F1 B:ETF404 2.2 12.3 0.5
C2 B:ETF404 2.3 13.1 0.6
C2 B:ETF404 2.4 11.1 0.5
F1 B:ETF404 2.6 18.8 0.6
CZ3 B:TRP93 3.0 10.1 1.0
CE3 B:TRP93 3.4 9.5 1.0
CH2 B:TRP93 3.5 10.5 1.0
O B:ETF404 3.5 13.1 0.6
CD1 B:LEU141 3.5 14.7 1.0
O B:ETF404 3.6 10.9 0.5
CD1 B:LEU116 4.0 17.2 1.0
CD2 B:TRP93 4.1 9.6 1.0
CD2 B:LEU116 4.1 15.7 1.0
CZ2 B:TRP93 4.2 10.6 1.0
CE2 B:TRP93 4.5 10.0 1.0
CG B:LEU116 4.7 14.5 1.0
OG B:SER48 4.8 10.6 1.0
CG B:LEU141 4.8 13.1 1.0
CB B:SER48 4.8 10.0 1.0
CD2 B:LEU141 4.9 16.1 1.0
CD2 B:HIS67 4.9 10.4 1.0
NE2 B:HIS67 5.0 11.4 1.0

Reference:

B.V.Plapp, K.Kim. Substitutions of Amino Acid Residues in the Substrate Binding Site of Horse Liver Alcohol Dehydrogenase Have Small Effects on Structure But Significantly Affect Catalysis of Hydrogen Transfer. To Be Published.
Page generated: Sun Dec 13 13:04:47 2020

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