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Fluorine in PDB 1sby: Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution

Enzymatic activity of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution

All present enzymatic activity of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution:
1.1.1.1;

Protein crystallography data

The structure of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution, PDB code: 1sby was solved by J.Benach, R.Meijers, S.Atrian, R.Gonzalez-Duarte, V.S.Lamzin, R.Ladenstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.300, 52.730, 69.920, 90.00, 107.34, 90.00
R / Rfree (%) 13.2 / 17.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution (pdb code 1sby). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution, PDB code: 1sby:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1sby

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Fluorine binding site 1 out of 6 in the Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1256

b:42.3
occ:1.00
 F1 A:ETF1256 0.0 42.3 1.0
C1 A:ETF1256 1.3 28.4 1.0
F2 A:ETF1256 2.2 45.9 1.0
F3 A:ETF1256 2.2 38.4 1.0
C2 A:ETF1256 2.4 29.3 1.0
O A:ETF1256 2.7 16.3 1.0
C3N A:NAD1255 3.0 8.5 0.6
CD2 A:LEU188 3.0 25.4 1.0
C7N A:NAD1255 3.1 7.7 0.6
O7N A:NAD1255 3.3 9.2 0.6
OH A:TYR151 3.3 12.7 1.0
C4N A:NAD1255 3.4 9.5 0.6
C2N A:NAD1255 3.5 8.0 0.6
CG1 A:VAL189 3.6 18.4 1.0
N7N A:NAD1255 3.9 8.7 0.6
CZ A:TYR151 3.9 9.1 1.0
C5N A:NAD1255 4.1 8.9 0.6
N1N A:NAD1255 4.2 8.2 0.6
CE2 A:TYR151 4.2 9.9 1.0
CG A:LEU188 4.2 16.2 1.0
CD2 A:LEU95 4.3 19.2 1.0
C6N A:NAD1255 4.5 8.4 0.6
CE1 A:TYR151 4.9 9.1 1.0
CB A:LEU188 4.9 16.5 1.0

Fluorine binding site 2 out of 6 in 1sby

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Fluorine binding site 2 out of 6 in the Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1256

b:45.9
occ:1.00
 F2 A:ETF1256 0.0 45.9 1.0
C1 A:ETF1256 1.3 28.4 1.0
F3 A:ETF1256 2.1 38.4 1.0
F1 A:ETF1256 2.2 42.3 1.0
C2 A:ETF1256 2.3 29.3 1.0
CE2 A:TYR151 2.8 9.9 1.0
O A:ETF1256 2.8 16.3 1.0
CZ A:TYR151 3.2 9.1 1.0
OH A:TYR151 3.3 12.7 1.0
CD2 A:TYR151 3.5 9.7 1.0
CD2 A:LEU95 3.6 19.2 1.0
CD1 A:ILE145 4.1 12.4 1.0
CE1 A:TYR151 4.2 9.1 1.0
CD1 A:LEU95 4.3 17.0 1.0
CD2 A:LEU188 4.4 25.4 1.0
CG2 A:THR140 4.4 10.9 1.0
CG A:LEU95 4.4 13.2 1.0
CG A:TYR151 4.5 8.9 1.0
CG1 A:VAL189 4.6 18.4 1.0
CD1 A:TYR151 4.7 8.8 1.0
OG A:SER138 4.9 10.0 1.0
CB A:LEU95 5.0 11.1 1.0

Fluorine binding site 3 out of 6 in 1sby

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Fluorine binding site 3 out of 6 in the Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1256

b:38.4
occ:1.00
 F3 A:ETF1256 0.0 38.4 1.0
C1 A:ETF1256 1.3 28.4 1.0
F2 A:ETF1256 2.1 45.9 1.0
F1 A:ETF1256 2.2 42.3 1.0
C2 A:ETF1256 2.3 29.3 1.0
CD1 A:ILE183 3.4 16.2 1.0
CG1 A:VAL189 3.4 18.4 1.0
O A:ETF1256 3.5 16.3 1.0
O7N A:NAD1255 3.8 9.2 0.6
CD1 A:ILE145 3.8 12.4 1.0
CD2 A:LEU206 4.1 19.2 1.0
C7N A:NAD1255 4.3 7.7 0.6
CD2 A:LEU95 4.4 19.2 1.0
C4N A:NAD1255 4.5 9.5 0.6
C3N A:NAD1255 4.6 8.5 0.6
CB A:VAL189 4.7 16.1 1.0
CG1 A:ILE183 4.7 13.6 1.0
CE2 A:TYR151 4.8 9.9 1.0
OH A:TYR151 4.9 12.7 1.0
CG2 A:ILE183 4.9 14.9 1.0
CD2 A:LEU188 5.0 25.4 1.0
CG2 A:THR140 5.0 10.9 1.0

Fluorine binding site 4 out of 6 in 1sby

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Fluorine binding site 4 out of 6 in the Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2256

b:40.4
occ:1.00
 F1 B:ETF2256 0.0 40.4 1.0
C1 B:ETF2256 1.4 34.4 1.0
F3 B:ETF2256 2.2 42.4 1.0
F2 B:ETF2256 2.2 53.3 1.0
C2 B:ETF2256 2.4 37.9 1.0
O B:ETF2256 2.6 24.4 1.0
C3N B:NAD2255 3.0 19.5 0.6
C7N B:NAD2255 3.2 19.9 0.6
OH B:TYR151 3.3 14.8 1.0
C4N B:NAD2255 3.4 21.0 0.6
C2N B:NAD2255 3.4 18.6 0.6
O7N B:NAD2255 3.5 18.0 0.6
CD2 B:LEU188 3.6 28.5 1.0
N7N B:NAD2255 3.8 19.2 0.6
CG1 B:VAL189 3.9 44.8 1.0
CZ B:TYR151 4.0 11.7 1.0
C5N B:NAD2255 4.1 22.1 0.6
N1N B:NAD2255 4.1 16.5 0.6
CE2 B:TYR151 4.2 11.9 1.0
CD1 B:LEU95 4.2 27.9 1.0
C6N B:NAD2255 4.4 16.0 0.6
CG B:LEU188 4.7 31.4 1.0
CE1 B:TYR151 4.9 10.6 1.0

Fluorine binding site 5 out of 6 in 1sby

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Fluorine binding site 5 out of 6 in the Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2256

b:53.3
occ:1.00
 F2 B:ETF2256 0.0 53.3 1.0
C1 B:ETF2256 1.3 34.4 1.0
F3 B:ETF2256 2.2 42.4 1.0
F1 B:ETF2256 2.2 40.4 1.0
C2 B:ETF2256 2.3 37.9 1.0
O B:ETF2256 2.8 24.4 1.0
CE2 B:TYR151 3.0 11.9 1.0
CD1 B:LEU95 3.5 27.9 1.0
CZ B:TYR151 3.5 11.7 1.0
OH B:TYR151 3.6 14.8 1.0
CD1 B:ILE145 3.6 14.2 1.0
CD2 B:TYR151 3.8 9.8 1.0
CG2 B:THR140 4.2 11.0 1.0
CG B:LEU95 4.2 26.1 1.0
CE1 B:TYR151 4.5 10.6 1.0
CG B:TYR151 4.7 8.7 1.0
CG1 B:VAL189 4.7 44.8 1.0
CD1 B:ILE183 4.9 17.4 1.0
CG1 B:ILE145 5.0 11.3 1.0
OG B:SER138 5.0 10.8 1.0
CD2 B:LEU188 5.0 28.5 1.0

Fluorine binding site 6 out of 6 in 1sby

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Fluorine binding site 6 out of 6 in the Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Alcohol Dehydrogenase From Drosophila Lebanonensis Complexed with Nad+ and 2,2,2-Trifluoroethanol at 1.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2256

b:42.4
occ:1.00
 F3 B:ETF2256 0.0 42.4 1.0
C1 B:ETF2256 1.3 34.4 1.0
F1 B:ETF2256 2.2 40.4 1.0
F2 B:ETF2256 2.2 53.3 1.0
C2 B:ETF2256 2.4 37.9 1.0
CD1 B:ILE183 3.2 17.4 1.0
CG1 B:VAL189 3.3 44.8 1.0
O B:ETF2256 3.6 24.4 1.0
O7N B:NAD2255 3.6 18.0 0.6
CD1 B:ILE145 3.9 14.2 1.0
C7N B:NAD2255 4.1 19.9 0.6
CD1 B:LEU206 4.2 20.7 1.0
C4N B:NAD2255 4.3 21.0 0.6
C3N B:NAD2255 4.3 19.5 0.6
CD1 B:LEU95 4.6 27.9 1.0
CG1 B:ILE183 4.6 14.8 1.0
CB B:VAL189 4.8 49.5 1.0
N7N B:NAD2255 4.9 19.2 0.6
CG2 B:ILE183 5.0 16.9 1.0
CA B:ILE183 5.0 12.0 1.0

Reference:

J.Benach, R.Meijers, S.Atrian, R.Gonzalez-Duarte, V.S.Lamzin, R.Ladenstein. 1.1-A Crystal Structure of D. Lebanonensis Adh Complexed with Nad+ and 2,2,2-Trifluoroethanol To Be Published.
Page generated: Wed Jul 31 12:50:13 2024

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