Fluorine in PDB 7uhv: Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
Enzymatic activity of Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
All present enzymatic activity of Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K:
1.1.1.1;
Protein crystallography data
The structure of Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K, PDB code: 7uhv
was solved by
B.V.Plapp,
L.Gakhar,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
19.98 /
1.30
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
44.3,
51.48,
92.32,
91.89,
103.04,
110.16
|
R / Rfree (%)
|
13 /
16.7
|
Other elements in 7uhv:
The structure of Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
(pdb code 7uhv). 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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K, PDB code: 7uhv:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 10 in 7uhv
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Fluorine Binding Sites List in 7uhv
Fluorine binding site 1 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:12.6
occ:1.00
|
F2
|
A:PFB404
|
0.0
|
12.6
|
1.0
|
C2
|
A:PFB404
|
1.3
|
11.8
|
1.0
|
C3
|
A:PFB404
|
2.3
|
11.8
|
1.0
|
C1
|
A:PFB404
|
2.4
|
11.3
|
1.0
|
F3
|
A:PFB404
|
2.6
|
13.4
|
1.0
|
C7N
|
A:NAJ403
|
2.8
|
9.2
|
1.0
|
C7
|
A:PFB404
|
2.9
|
12.4
|
1.0
|
O7N
|
A:NAJ403
|
3.0
|
9.7
|
1.0
|
C3N
|
A:NAJ403
|
3.0
|
9.2
|
1.0
|
C2N
|
A:NAJ403
|
3.4
|
9.3
|
1.0
|
N7N
|
A:NAJ403
|
3.4
|
9.5
|
1.0
|
C4
|
A:PFB404
|
3.5
|
12.0
|
1.0
|
C6
|
A:PFB404
|
3.6
|
12.9
|
1.0
|
CG2
|
A:VAL294
|
3.6
|
11.5
|
0.4
|
CD1
|
A:ILE318
|
3.7
|
13.6
|
1.0
|
O1
|
A:PFB404
|
3.8
|
10.6
|
1.0
|
CG2
|
A:VAL294
|
3.8
|
10.7
|
0.6
|
C4N
|
A:NAJ403
|
3.8
|
9.1
|
1.0
|
C5
|
A:PFB404
|
4.0
|
12.1
|
1.0
|
N1N
|
A:NAJ403
|
4.2
|
9.2
|
1.0
|
OG
|
A:SER48
|
4.5
|
10.7
|
1.0
|
CE1
|
A:PHE93
|
4.6
|
11.2
|
1.0
|
CD1
|
A:LEU116
|
4.6
|
17.8
|
0.3
|
CD2
|
A:LEU116
|
4.6
|
16.3
|
0.7
|
CG2
|
A:ILE318
|
4.6
|
10.4
|
1.0
|
F4
|
A:PFB404
|
4.7
|
14.8
|
1.0
|
CD2
|
B:LEU309
|
4.7
|
11.0
|
0.7
|
F6
|
A:PFB404
|
4.7
|
12.8
|
1.0
|
C5N
|
A:NAJ403
|
4.7
|
10.9
|
1.0
|
CZ
|
A:PHE93
|
4.8
|
10.3
|
1.0
|
C6N
|
A:NAJ403
|
4.9
|
10.1
|
1.0
|
CG1
|
A:ILE318
|
5.0
|
11.0
|
1.0
|
|
Fluorine binding site 2 out
of 10 in 7uhv
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Fluorine Binding Sites List in 7uhv
Fluorine binding site 2 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:13.4
occ:1.00
|
F3
|
A:PFB404
|
0.0
|
13.4
|
1.0
|
C3
|
A:PFB404
|
1.3
|
11.8
|
1.0
|
C4
|
A:PFB404
|
2.3
|
12.0
|
1.0
|
C2
|
A:PFB404
|
2.3
|
11.8
|
1.0
|
F2
|
A:PFB404
|
2.6
|
12.6
|
1.0
|
F4
|
A:PFB404
|
2.7
|
14.8
|
1.0
|
CG2
|
A:VAL294
|
3.3
|
11.5
|
0.4
|
CD2
|
A:LEU116
|
3.4
|
15.1
|
0.3
|
CG2
|
A:VAL294
|
3.5
|
10.7
|
0.6
|
CD1
|
A:ILE318
|
3.5
|
13.6
|
1.0
|
C5
|
A:PFB404
|
3.5
|
12.1
|
1.0
|
CD2
|
B:LEU309
|
3.6
|
11.0
|
0.7
|
C1
|
A:PFB404
|
3.6
|
11.3
|
1.0
|
CD2
|
A:LEU116
|
3.7
|
16.3
|
0.7
|
CD1
|
A:LEU116
|
3.8
|
17.8
|
0.3
|
CG
|
A:LEU116
|
3.9
|
14.3
|
0.3
|
C6
|
A:PFB404
|
4.1
|
12.9
|
1.0
|
CG1
|
A:VAL294
|
4.3
|
12.0
|
0.4
|
O
|
A:HOH940
|
4.3
|
27.8
|
1.0
|
CB
|
A:VAL294
|
4.4
|
11.1
|
0.4
|
CB
|
A:VAL294
|
4.6
|
10.5
|
0.6
|
F5
|
A:PFB404
|
4.7
|
13.8
|
1.0
|
CG1
|
A:VAL294
|
4.7
|
9.5
|
0.6
|
CG
|
B:LEU309
|
4.8
|
10.8
|
0.7
|
CG
|
A:LEU116
|
4.8
|
13.1
|
0.7
|
CE
|
B:MET306
|
4.9
|
19.1
|
1.0
|
C7
|
A:PFB404
|
4.9
|
12.4
|
1.0
|
CG1
|
A:ILE318
|
4.9
|
11.0
|
1.0
|
|
Fluorine binding site 3 out
of 10 in 7uhv
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Fluorine Binding Sites List in 7uhv
Fluorine binding site 3 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:14.8
occ:1.00
|
F4
|
A:PFB404
|
0.0
|
14.8
|
1.0
|
C4
|
A:PFB404
|
1.4
|
12.0
|
1.0
|
C5
|
A:PFB404
|
2.4
|
12.1
|
1.0
|
C3
|
A:PFB404
|
2.4
|
11.8
|
1.0
|
F3
|
A:PFB404
|
2.7
|
13.4
|
1.0
|
F5
|
A:PFB404
|
2.7
|
13.8
|
1.0
|
CD1
|
A:LEU57
|
3.2
|
13.5
|
0.3
|
CD2
|
A:LEU57
|
3.3
|
18.1
|
0.7
|
CG
|
A:LEU116
|
3.3
|
14.3
|
0.3
|
CD2
|
A:LEU116
|
3.4
|
15.1
|
0.3
|
C2
|
A:PFB404
|
3.6
|
11.8
|
1.0
|
C6
|
A:PFB404
|
3.6
|
12.9
|
1.0
|
CD2
|
A:LEU57
|
3.6
|
15.3
|
0.3
|
CD1
|
A:LEU57
|
3.7
|
14.2
|
0.7
|
O
|
A:HOH940
|
3.7
|
27.8
|
1.0
|
CD1
|
A:LEU116
|
3.8
|
17.8
|
0.3
|
CD2
|
A:LEU116
|
3.9
|
16.3
|
0.7
|
CG
|
A:LEU57
|
4.0
|
13.9
|
0.3
|
CG
|
A:LEU57
|
4.1
|
15.8
|
0.7
|
CG
|
A:LEU116
|
4.1
|
13.1
|
0.7
|
C1
|
A:PFB404
|
4.1
|
11.3
|
1.0
|
CB
|
A:LEU116
|
4.5
|
15.5
|
0.7
|
CB
|
A:LEU116
|
4.6
|
16.6
|
0.3
|
CG1
|
A:VAL294
|
4.7
|
12.0
|
0.4
|
F2
|
A:PFB404
|
4.7
|
12.6
|
1.0
|
F6
|
A:PFB404
|
4.7
|
12.8
|
1.0
|
O
|
A:LEU116
|
4.7
|
21.3
|
1.0
|
CG2
|
A:VAL294
|
4.8
|
10.7
|
0.6
|
CG2
|
A:VAL294
|
4.9
|
11.5
|
0.4
|
CA
|
A:LEU116
|
4.9
|
13.6
|
0.7
|
CA
|
A:LEU116
|
4.9
|
14.4
|
0.3
|
CG1
|
A:VAL294
|
4.9
|
9.5
|
0.6
|
CD2
|
A:LEU141
|
4.9
|
15.4
|
1.0
|
|
Fluorine binding site 4 out
of 10 in 7uhv
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Fluorine Binding Sites List in 7uhv
Fluorine binding site 4 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:13.8
occ:1.00
|
F5
|
A:PFB404
|
0.0
|
13.8
|
1.0
|
C5
|
A:PFB404
|
1.4
|
12.1
|
1.0
|
C6
|
A:PFB404
|
2.4
|
12.9
|
1.0
|
C4
|
A:PFB404
|
2.4
|
12.0
|
1.0
|
F6
|
A:PFB404
|
2.7
|
12.8
|
1.0
|
F4
|
A:PFB404
|
2.7
|
14.8
|
1.0
|
CD2
|
A:LEU57
|
2.7
|
15.3
|
0.3
|
CD1
|
A:LEU57
|
3.2
|
14.2
|
0.7
|
CZ
|
A:PHE140
|
3.3
|
12.2
|
1.0
|
CD1
|
A:LEU141
|
3.4
|
12.8
|
1.0
|
C1
|
A:PFB404
|
3.6
|
11.3
|
1.0
|
C3
|
A:PFB404
|
3.6
|
11.8
|
1.0
|
CD2
|
A:LEU141
|
3.7
|
15.4
|
1.0
|
CE1
|
A:PHE140
|
3.7
|
12.9
|
1.0
|
CG
|
A:LEU141
|
3.9
|
12.3
|
1.0
|
CG
|
A:LEU57
|
4.0
|
13.9
|
0.3
|
C2
|
A:PFB404
|
4.1
|
11.8
|
1.0
|
CD1
|
A:LEU57
|
4.1
|
13.5
|
0.3
|
CE2
|
A:PHE140
|
4.3
|
12.5
|
1.0
|
CG
|
A:LEU57
|
4.4
|
15.8
|
0.7
|
CB
|
A:SER48
|
4.4
|
11.2
|
1.0
|
CD2
|
A:LEU57
|
4.4
|
18.1
|
0.7
|
F3
|
A:PFB404
|
4.7
|
13.4
|
1.0
|
CD1
|
A:LEU116
|
4.7
|
17.8
|
0.3
|
CG
|
A:LEU116
|
4.7
|
14.3
|
0.3
|
C7
|
A:PFB404
|
4.8
|
12.4
|
1.0
|
CG
|
A:LEU116
|
4.9
|
13.1
|
0.7
|
CD2
|
A:LEU116
|
4.9
|
16.3
|
0.7
|
OG
|
A:SER48
|
4.9
|
10.7
|
1.0
|
CD1
|
A:PHE140
|
5.0
|
11.9
|
1.0
|
|
Fluorine binding site 5 out
of 10 in 7uhv
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Fluorine Binding Sites List in 7uhv
Fluorine binding site 5 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:12.8
occ:1.00
|
F6
|
A:PFB404
|
0.0
|
12.8
|
1.0
|
C6
|
A:PFB404
|
1.3
|
12.9
|
1.0
|
C1
|
A:PFB404
|
2.3
|
11.3
|
1.0
|
C5
|
A:PFB404
|
2.3
|
12.1
|
1.0
|
F5
|
A:PFB404
|
2.7
|
13.8
|
1.0
|
C7
|
A:PFB404
|
2.8
|
12.4
|
1.0
|
O1
|
A:PFB404
|
3.1
|
10.6
|
1.0
|
CD1
|
A:LEU141
|
3.2
|
12.8
|
1.0
|
CB
|
A:SER48
|
3.2
|
11.2
|
1.0
|
NE2
|
A:HIS67
|
3.3
|
11.0
|
1.0
|
CE1
|
A:HIS67
|
3.4
|
10.6
|
1.0
|
CD2
|
A:HIS67
|
3.4
|
10.5
|
1.0
|
C4
|
A:PFB404
|
3.6
|
12.0
|
1.0
|
C2
|
A:PFB404
|
3.6
|
11.8
|
1.0
|
OG
|
A:SER48
|
3.7
|
10.7
|
1.0
|
ND1
|
A:HIS67
|
3.7
|
10.8
|
1.0
|
CG
|
A:HIS67
|
3.7
|
9.8
|
1.0
|
ZN
|
A:ZN401
|
4.0
|
11.4
|
1.0
|
C3
|
A:PFB404
|
4.1
|
11.8
|
1.0
|
CZ
|
A:PHE140
|
4.1
|
12.2
|
1.0
|
CE2
|
A:PHE140
|
4.3
|
12.5
|
1.0
|
CG
|
A:LEU141
|
4.5
|
12.3
|
1.0
|
CA
|
A:SER48
|
4.6
|
11.0
|
1.0
|
F2
|
A:PFB404
|
4.7
|
12.6
|
1.0
|
F4
|
A:PFB404
|
4.7
|
14.8
|
1.0
|
CD1
|
A:PHE93
|
4.7
|
10.9
|
1.0
|
CB
|
A:HIS67
|
4.7
|
11.6
|
1.0
|
CE1
|
A:PHE93
|
4.8
|
11.2
|
1.0
|
CD2
|
A:LEU57
|
4.8
|
15.3
|
0.3
|
CD1
|
A:LEU57
|
4.8
|
14.2
|
0.7
|
C
|
A:SER48
|
4.8
|
11.3
|
1.0
|
|
Fluorine binding site 6 out
of 10 in 7uhv
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Fluorine Binding Sites List in 7uhv
Fluorine binding site 6 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F404
b:15.6
occ:1.00
|
F2
|
B:PFB404
|
0.0
|
15.6
|
1.0
|
C2
|
B:PFB404
|
1.4
|
14.7
|
1.0
|
C3
|
B:PFB404
|
2.3
|
14.7
|
1.0
|
C1
|
B:PFB404
|
2.4
|
13.4
|
1.0
|
F3
|
B:PFB404
|
2.7
|
15.1
|
1.0
|
C7N
|
B:NAJ403
|
2.9
|
11.5
|
1.0
|
C7
|
B:PFB404
|
2.9
|
13.4
|
1.0
|
O7N
|
B:NAJ403
|
3.0
|
12.6
|
1.0
|
C3N
|
B:NAJ403
|
3.0
|
12.1
|
1.0
|
C2N
|
B:NAJ403
|
3.3
|
11.7
|
1.0
|
N7N
|
B:NAJ403
|
3.4
|
12.3
|
1.0
|
CG2
|
B:VAL294
|
3.5
|
14.7
|
0.5
|
C4
|
B:PFB404
|
3.6
|
16.4
|
1.0
|
C6
|
B:PFB404
|
3.6
|
14.9
|
1.0
|
CD1
|
B:ILE318
|
3.7
|
17.3
|
1.0
|
O1
|
B:PFB404
|
3.7
|
14.2
|
1.0
|
C4N
|
B:NAJ403
|
3.8
|
13.4
|
1.0
|
CG2
|
B:VAL294
|
4.0
|
13.2
|
0.5
|
C5
|
B:PFB404
|
4.1
|
16.1
|
1.0
|
N1N
|
B:NAJ403
|
4.3
|
11.5
|
1.0
|
OG
|
B:SER48
|
4.5
|
13.1
|
1.0
|
CE1
|
B:PHE93
|
4.5
|
14.2
|
1.0
|
CD2
|
B:LEU116
|
4.6
|
23.5
|
0.6
|
CG2
|
B:ILE318
|
4.6
|
12.8
|
1.0
|
F4
|
B:PFB404
|
4.7
|
17.5
|
1.0
|
CD1
|
B:LEU116
|
4.7
|
19.8
|
0.4
|
F6
|
B:PFB404
|
4.7
|
15.4
|
1.0
|
C5N
|
B:NAJ403
|
4.7
|
11.4
|
1.0
|
CD2
|
A:LEU309
|
4.8
|
14.9
|
0.8
|
CZ
|
B:PHE93
|
4.8
|
14.6
|
1.0
|
C6N
|
B:NAJ403
|
4.9
|
12.1
|
1.0
|
CG1
|
B:ILE318
|
4.9
|
14.5
|
1.0
|
CB
|
B:VAL294
|
5.0
|
15.8
|
0.5
|
|
Fluorine binding site 7 out
of 10 in 7uhv
Go back to
Fluorine Binding Sites List in 7uhv
Fluorine binding site 7 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F404
b:15.1
occ:1.00
|
F3
|
B:PFB404
|
0.0
|
15.1
|
1.0
|
C3
|
B:PFB404
|
1.3
|
14.7
|
1.0
|
C2
|
B:PFB404
|
2.3
|
14.7
|
1.0
|
C4
|
B:PFB404
|
2.3
|
16.4
|
1.0
|
F4
|
B:PFB404
|
2.7
|
17.5
|
1.0
|
F2
|
B:PFB404
|
2.7
|
15.6
|
1.0
|
CG2
|
B:VAL294
|
3.3
|
14.7
|
0.5
|
CD2
|
B:LEU116
|
3.5
|
19.6
|
0.4
|
CG2
|
B:VAL294
|
3.6
|
13.2
|
0.5
|
CD1
|
B:ILE318
|
3.6
|
17.3
|
1.0
|
C5
|
B:PFB404
|
3.6
|
16.1
|
1.0
|
C1
|
B:PFB404
|
3.6
|
13.4
|
1.0
|
CD2
|
A:LEU309
|
3.7
|
14.9
|
0.8
|
CD2
|
B:LEU116
|
3.7
|
23.5
|
0.6
|
CD1
|
B:LEU116
|
3.9
|
19.8
|
0.4
|
CG
|
B:LEU116
|
4.0
|
15.8
|
0.4
|
C6
|
B:PFB404
|
4.1
|
14.9
|
1.0
|
CG1
|
B:VAL294
|
4.1
|
16.6
|
0.5
|
CB
|
B:VAL294
|
4.3
|
15.8
|
0.5
|
F5
|
B:PFB404
|
4.7
|
16.7
|
1.0
|
CG
|
A:LEU309
|
4.8
|
13.9
|
0.8
|
CG
|
B:LEU116
|
4.8
|
17.7
|
0.6
|
CB
|
B:VAL294
|
4.8
|
11.5
|
0.5
|
CG1
|
B:VAL294
|
4.8
|
11.7
|
0.5
|
CE
|
A:MET306
|
4.9
|
31.1
|
1.0
|
C7
|
B:PFB404
|
4.9
|
13.4
|
1.0
|
CG1
|
B:ILE318
|
5.0
|
14.5
|
1.0
|
|
Fluorine binding site 8 out
of 10 in 7uhv
Go back to
Fluorine Binding Sites List in 7uhv
Fluorine binding site 8 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F404
b:17.5
occ:1.00
|
F4
|
B:PFB404
|
0.0
|
17.5
|
1.0
|
C4
|
B:PFB404
|
1.3
|
16.4
|
1.0
|
C3
|
B:PFB404
|
2.3
|
14.7
|
1.0
|
C5
|
B:PFB404
|
2.4
|
16.1
|
1.0
|
F3
|
B:PFB404
|
2.7
|
15.1
|
1.0
|
F5
|
B:PFB404
|
2.7
|
16.7
|
1.0
|
CD2
|
B:LEU57
|
3.3
|
22.7
|
1.0
|
CG
|
B:LEU116
|
3.4
|
15.8
|
0.4
|
CD2
|
B:LEU116
|
3.5
|
19.6
|
0.4
|
C2
|
B:PFB404
|
3.5
|
14.7
|
1.0
|
C6
|
B:PFB404
|
3.6
|
14.9
|
1.0
|
CD1
|
B:LEU57
|
3.6
|
25.0
|
1.0
|
CD2
|
B:LEU116
|
3.8
|
23.5
|
0.6
|
CD1
|
B:LEU116
|
3.9
|
19.8
|
0.4
|
CG
|
B:LEU57
|
4.1
|
24.5
|
1.0
|
CG
|
B:LEU116
|
4.1
|
17.7
|
0.6
|
C1
|
B:PFB404
|
4.1
|
13.4
|
1.0
|
CG1
|
B:VAL294
|
4.4
|
16.6
|
0.5
|
CB
|
B:LEU116
|
4.6
|
19.8
|
0.6
|
F2
|
B:PFB404
|
4.7
|
15.6
|
1.0
|
CG2
|
B:VAL294
|
4.7
|
14.7
|
0.5
|
F6
|
B:PFB404
|
4.7
|
15.4
|
1.0
|
O
|
B:LEU116
|
4.7
|
19.9
|
0.4
|
CB
|
B:LEU116
|
4.8
|
17.1
|
0.4
|
CG2
|
B:VAL294
|
4.9
|
13.2
|
0.5
|
|
Fluorine binding site 9 out
of 10 in 7uhv
Go back to
Fluorine Binding Sites List in 7uhv
Fluorine binding site 9 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F404
b:16.7
occ:1.00
|
F5
|
B:PFB404
|
0.0
|
16.7
|
1.0
|
C5
|
B:PFB404
|
1.3
|
16.1
|
1.0
|
C4
|
B:PFB404
|
2.3
|
16.4
|
1.0
|
C6
|
B:PFB404
|
2.4
|
14.9
|
1.0
|
F4
|
B:PFB404
|
2.7
|
17.5
|
1.0
|
F6
|
B:PFB404
|
2.7
|
15.4
|
1.0
|
CD1
|
B:LEU57
|
3.1
|
25.0
|
1.0
|
CZ
|
B:PHE140
|
3.3
|
16.7
|
1.0
|
CD1
|
B:LEU141
|
3.4
|
17.4
|
1.0
|
C3
|
B:PFB404
|
3.6
|
14.7
|
1.0
|
C1
|
B:PFB404
|
3.7
|
13.4
|
1.0
|
CD2
|
B:LEU141
|
3.8
|
19.5
|
1.0
|
CE1
|
B:PHE140
|
3.8
|
16.6
|
1.0
|
CG
|
B:LEU141
|
4.0
|
15.9
|
1.0
|
C2
|
B:PFB404
|
4.1
|
14.7
|
1.0
|
CE2
|
B:PHE140
|
4.3
|
16.2
|
1.0
|
CG
|
B:LEU57
|
4.4
|
24.5
|
1.0
|
CB
|
B:SER48
|
4.4
|
12.9
|
1.0
|
CD2
|
B:LEU57
|
4.5
|
22.7
|
1.0
|
F3
|
B:PFB404
|
4.7
|
15.1
|
1.0
|
CG
|
B:LEU116
|
4.7
|
15.8
|
0.4
|
CD1
|
B:LEU116
|
4.8
|
19.8
|
0.4
|
O
|
B:HOH645
|
4.8
|
35.5
|
1.0
|
CG
|
B:LEU116
|
4.8
|
17.7
|
0.6
|
C7
|
B:PFB404
|
4.8
|
13.4
|
1.0
|
CD2
|
B:LEU116
|
4.9
|
23.5
|
0.6
|
|
Fluorine binding site 10 out
of 10 in 7uhv
Go back to
Fluorine Binding Sites List in 7uhv
Fluorine binding site 10 out
of 10 in the Horse Liver Alcohol Dehydrogenase G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K
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 G173A, Complexed with Nad+ and 2,3, 4,5,6-Pentafluorobenzyl Alcohol at 50 K within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F404
b:15.4
occ:1.00
|
F6
|
B:PFB404
|
0.0
|
15.4
|
1.0
|
C6
|
B:PFB404
|
1.4
|
14.9
|
1.0
|
C5
|
B:PFB404
|
2.3
|
16.1
|
1.0
|
C1
|
B:PFB404
|
2.4
|
13.4
|
1.0
|
F5
|
B:PFB404
|
2.7
|
16.7
|
1.0
|
C7
|
B:PFB404
|
2.7
|
13.4
|
1.0
|
O1
|
B:PFB404
|
3.2
|
14.2
|
1.0
|
CD1
|
B:LEU141
|
3.2
|
17.4
|
1.0
|
CB
|
B:SER48
|
3.2
|
12.9
|
1.0
|
NE2
|
B:HIS67
|
3.2
|
13.8
|
1.0
|
CE1
|
B:HIS67
|
3.4
|
12.3
|
1.0
|
CD2
|
B:HIS67
|
3.4
|
13.8
|
1.0
|
C4
|
B:PFB404
|
3.6
|
16.4
|
1.0
|
C2
|
B:PFB404
|
3.6
|
14.7
|
1.0
|
ND1
|
B:HIS67
|
3.7
|
14.2
|
1.0
|
CG
|
B:HIS67
|
3.7
|
13.8
|
1.0
|
OG
|
B:SER48
|
3.7
|
13.1
|
1.0
|
ZN
|
B:ZN401
|
4.0
|
14.2
|
1.0
|
C3
|
B:PFB404
|
4.1
|
14.7
|
1.0
|
CZ
|
B:PHE140
|
4.1
|
16.7
|
1.0
|
CE2
|
B:PHE140
|
4.3
|
16.2
|
1.0
|
CA
|
B:SER48
|
4.6
|
14.1
|
1.0
|
CG
|
B:LEU141
|
4.6
|
15.9
|
1.0
|
CB
|
B:HIS67
|
4.7
|
13.2
|
1.0
|
F4
|
B:PFB404
|
4.7
|
17.5
|
1.0
|
F2
|
B:PFB404
|
4.7
|
15.6
|
1.0
|
CD1
|
B:PHE93
|
4.7
|
13.2
|
1.0
|
CE1
|
B:PHE93
|
4.7
|
14.2
|
1.0
|
C
|
B:SER48
|
4.8
|
14.8
|
1.0
|
CD1
|
B:LEU57
|
4.9
|
25.0
|
1.0
|
|
Reference:
B.V.Plapp,
L.Gakhar,
R.Subramanian.
Dependence of Crystallographic Atomic Displacement Factors on Temperature (25-150 K) For Complexes of Horse Liver Alcohol Dehydrogenases Acta Crystallogr.,Sect.D V. D78 1221 2022.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798322008361
Page generated: Fri Aug 2 14:13:53 2024
|