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
Go back to
Fluorine Binding Sites List in 1sby
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
Go back to
Fluorine Binding Sites List in 1sby
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
Go back to
Fluorine Binding Sites List in 1sby
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
Go back to
Fluorine Binding Sites List in 1sby
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
Go back to
Fluorine Binding Sites List in 1sby
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
Go back to
Fluorine Binding Sites List in 1sby
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
|