Fluorine in PDB 3vrb: Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate
Protein crystallography data
The structure of Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate, PDB code: 3vrb
was solved by
H.Shimizu,
T.Shiba,
D.K.Inaoka,
A.Osanai,
K.Kita,
K.Sakamoto,
S.Harada,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
35.39 /
2.91
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
124.306,
131.649,
222.519,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.4 /
27.2
|
Other elements in 3vrb:
The structure of Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate
(pdb code 3vrb). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate, PDB code: 3vrb:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 3vrb
Go back to
Fluorine Binding Sites List in 3vrb
Fluorine binding site 1 out
of 6 in the Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F202
b:73.6
occ:1.00
|
F1
|
C:FTN202
|
0.0
|
73.6
|
1.0
|
C1
|
C:FTN202
|
1.3
|
72.1
|
1.0
|
F2
|
C:FTN202
|
2.2
|
72.1
|
1.0
|
F3
|
C:FTN202
|
2.2
|
73.2
|
1.0
|
O1
|
C:FTN202
|
2.3
|
66.4
|
1.0
|
C2
|
C:FTN202
|
2.3
|
70.2
|
1.0
|
OH
|
D:TYR107
|
2.9
|
81.2
|
1.0
|
C3
|
C:FTN202
|
2.9
|
69.2
|
1.0
|
C8
|
C:FTN202
|
2.9
|
69.0
|
1.0
|
CZ
|
D:TYR107
|
3.1
|
80.1
|
1.0
|
CD1
|
B:TRP197
|
3.1
|
60.8
|
1.0
|
NH1
|
C:ARG76
|
3.3
|
62.6
|
1.0
|
NE1
|
B:TRP197
|
3.3
|
60.2
|
1.0
|
CE2
|
D:TYR107
|
3.3
|
80.2
|
1.0
|
C7
|
C:FTN202
|
3.4
|
69.1
|
1.0
|
CE1
|
D:TYR107
|
3.8
|
80.0
|
1.0
|
CB
|
D:ASP106
|
4.0
|
78.2
|
1.0
|
CD2
|
D:TYR107
|
4.2
|
79.8
|
1.0
|
C4
|
C:FTN202
|
4.2
|
69.7
|
1.0
|
N
|
C:FTN202
|
4.2
|
70.9
|
1.0
|
CG
|
D:ASP106
|
4.3
|
79.3
|
1.0
|
CZ
|
C:ARG76
|
4.4
|
61.5
|
1.0
|
OD2
|
D:ASP106
|
4.4
|
78.8
|
1.0
|
CG
|
B:TRP197
|
4.5
|
61.6
|
1.0
|
C6
|
C:FTN202
|
4.6
|
68.9
|
1.0
|
CD1
|
D:TYR107
|
4.6
|
80.2
|
1.0
|
CE2
|
B:TRP197
|
4.6
|
59.3
|
1.0
|
CG
|
D:TYR107
|
4.8
|
79.1
|
1.0
|
C14
|
C:FTN202
|
4.8
|
72.5
|
1.0
|
NH2
|
C:ARG76
|
4.9
|
62.4
|
1.0
|
C5
|
C:FTN202
|
4.9
|
69.3
|
1.0
|
C9
|
C:FTN202
|
4.9
|
72.6
|
1.0
|
OD1
|
D:ASP106
|
4.9
|
80.9
|
1.0
|
N
|
B:SER194
|
5.0
|
59.8
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 3vrb
Go back to
Fluorine Binding Sites List in 3vrb
Fluorine binding site 2 out
of 6 in the Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F202
b:72.1
occ:1.00
|
F2
|
C:FTN202
|
0.0
|
72.1
|
1.0
|
C1
|
C:FTN202
|
1.3
|
72.1
|
1.0
|
F1
|
C:FTN202
|
2.2
|
73.6
|
1.0
|
F3
|
C:FTN202
|
2.2
|
73.2
|
1.0
|
C2
|
C:FTN202
|
2.4
|
70.2
|
1.0
|
O1
|
C:FTN202
|
2.8
|
66.4
|
1.0
|
C3
|
C:FTN202
|
3.1
|
69.2
|
1.0
|
N
|
B:SER194
|
3.1
|
59.8
|
1.0
|
C8
|
C:FTN202
|
3.2
|
69.0
|
1.0
|
C7
|
C:FTN202
|
3.4
|
69.1
|
1.0
|
CD1
|
B:TRP197
|
3.5
|
60.8
|
1.0
|
CB
|
B:PRO193
|
3.5
|
58.9
|
1.0
|
CA
|
B:SER194
|
3.6
|
60.2
|
1.0
|
C
|
B:PRO193
|
3.6
|
59.3
|
1.0
|
NE1
|
B:TRP197
|
3.7
|
60.2
|
1.0
|
OG
|
B:SER194
|
3.9
|
60.9
|
1.0
|
CD1
|
B:ILE242
|
3.9
|
66.3
|
1.0
|
CA
|
B:PRO193
|
4.1
|
59.0
|
1.0
|
O
|
B:PRO193
|
4.2
|
59.0
|
1.0
|
CB
|
B:SER194
|
4.3
|
60.1
|
1.0
|
N
|
C:FTN202
|
4.3
|
70.9
|
1.0
|
CG
|
B:PRO193
|
4.3
|
58.4
|
1.0
|
C4
|
C:FTN202
|
4.4
|
69.7
|
1.0
|
C6
|
C:FTN202
|
4.6
|
68.9
|
1.0
|
OH
|
D:TYR107
|
4.6
|
81.2
|
1.0
|
CD
|
B:PRO193
|
4.7
|
58.3
|
1.0
|
CG
|
B:TRP197
|
4.7
|
61.6
|
1.0
|
N
|
B:PRO193
|
4.8
|
58.8
|
1.0
|
NH1
|
C:ARG76
|
4.9
|
62.6
|
1.0
|
CE2
|
B:TRP197
|
4.9
|
59.3
|
1.0
|
C
|
B:SER194
|
4.9
|
60.5
|
1.0
|
C9
|
C:FTN202
|
5.0
|
72.6
|
1.0
|
C5
|
C:FTN202
|
5.0
|
69.3
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 3vrb
Go back to
Fluorine Binding Sites List in 3vrb
Fluorine binding site 3 out
of 6 in the Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F202
b:73.2
occ:1.00
|
F3
|
C:FTN202
|
0.0
|
73.2
|
1.0
|
C1
|
C:FTN202
|
1.3
|
72.1
|
1.0
|
F1
|
C:FTN202
|
2.2
|
73.6
|
1.0
|
F2
|
C:FTN202
|
2.2
|
72.1
|
1.0
|
C2
|
C:FTN202
|
2.2
|
70.2
|
1.0
|
C7
|
C:FTN202
|
2.5
|
69.1
|
1.0
|
CG
|
D:ASP106
|
3.4
|
79.3
|
1.0
|
OD2
|
D:ASP106
|
3.4
|
78.8
|
1.0
|
CD2
|
B:HIS240
|
3.5
|
73.2
|
1.0
|
NH1
|
C:ARG76
|
3.6
|
62.6
|
1.0
|
C3
|
C:FTN202
|
3.6
|
69.2
|
1.0
|
OG
|
B:SER194
|
3.7
|
60.9
|
1.0
|
OD1
|
D:ASP106
|
3.7
|
80.9
|
1.0
|
CB
|
D:ASP106
|
3.9
|
78.2
|
1.0
|
C6
|
C:FTN202
|
3.9
|
68.9
|
1.0
|
NH2
|
C:ARG76
|
4.0
|
62.4
|
1.0
|
NE2
|
B:HIS240
|
4.1
|
74.3
|
1.0
|
O1
|
C:FTN202
|
4.1
|
66.4
|
1.0
|
CG
|
B:HIS240
|
4.1
|
71.1
|
1.0
|
CZ
|
C:ARG76
|
4.1
|
61.5
|
1.0
|
C8
|
C:FTN202
|
4.3
|
69.0
|
1.0
|
CA
|
B:SER194
|
4.3
|
60.2
|
1.0
|
CD1
|
B:TRP197
|
4.4
|
60.8
|
1.0
|
OH
|
D:TYR107
|
4.4
|
81.2
|
1.0
|
N
|
B:SER194
|
4.6
|
59.8
|
1.0
|
CB
|
B:SER194
|
4.6
|
60.1
|
1.0
|
CB
|
B:HIS240
|
4.6
|
68.9
|
1.0
|
C4
|
C:FTN202
|
4.7
|
69.7
|
1.0
|
CZ
|
D:TYR107
|
4.8
|
80.1
|
1.0
|
C5
|
C:FTN202
|
4.8
|
69.3
|
1.0
|
CE1
|
B:HIS240
|
4.8
|
73.6
|
1.0
|
ND1
|
B:HIS240
|
4.8
|
72.0
|
1.0
|
NE1
|
B:TRP197
|
5.0
|
60.2
|
1.0
|
CD1
|
B:ILE242
|
5.0
|
66.3
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 3vrb
Go back to
Fluorine Binding Sites List in 3vrb
Fluorine binding site 4 out
of 6 in the Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F304
b:65.6
occ:1.00
|
F1
|
F:FTN304
|
0.0
|
65.6
|
1.0
|
C1
|
F:FTN304
|
1.3
|
66.4
|
1.0
|
F2
|
F:FTN304
|
2.1
|
67.9
|
1.0
|
F3
|
F:FTN304
|
2.1
|
66.8
|
1.0
|
C2
|
F:FTN304
|
2.3
|
66.9
|
1.0
|
O1
|
F:FTN304
|
2.5
|
66.7
|
1.0
|
C3
|
F:FTN304
|
3.0
|
67.1
|
1.0
|
CD1
|
F:TRP197
|
3.1
|
61.1
|
1.0
|
C8
|
F:FTN304
|
3.1
|
67.2
|
1.0
|
NH1
|
G:ARG76
|
3.2
|
74.1
|
1.0
|
NE1
|
F:TRP197
|
3.3
|
61.4
|
1.0
|
OD2
|
H:ASP106
|
3.3
|
86.2
|
1.0
|
CE2
|
H:TYR107
|
3.3
|
72.6
|
1.0
|
C7
|
F:FTN304
|
3.3
|
67.9
|
1.0
|
OH
|
H:TYR107
|
3.4
|
71.6
|
1.0
|
CZ
|
H:TYR107
|
3.7
|
72.7
|
1.0
|
CG
|
H:ASP106
|
4.0
|
83.3
|
1.0
|
CB
|
H:ASP106
|
4.1
|
80.4
|
1.0
|
CZ
|
G:ARG76
|
4.2
|
74.3
|
1.0
|
C4
|
F:FTN304
|
4.3
|
68.0
|
1.0
|
N
|
F:FTN304
|
4.3
|
67.7
|
1.0
|
CD2
|
H:TYR107
|
4.4
|
73.8
|
1.0
|
CG
|
F:TRP197
|
4.4
|
61.1
|
1.0
|
C6
|
F:FTN304
|
4.5
|
68.0
|
1.0
|
NH2
|
G:ARG76
|
4.6
|
76.0
|
1.0
|
CE2
|
F:TRP197
|
4.6
|
62.2
|
1.0
|
O
|
F:PRO193
|
4.8
|
56.3
|
1.0
|
C5
|
F:FTN304
|
4.9
|
68.2
|
1.0
|
CA
|
F:SER194
|
4.9
|
58.0
|
1.0
|
CE1
|
H:TYR107
|
5.0
|
73.8
|
1.0
|
C9
|
F:FTN304
|
5.0
|
70.0
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 3vrb
Go back to
Fluorine Binding Sites List in 3vrb
Fluorine binding site 5 out
of 6 in the Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F304
b:67.9
occ:1.00
|
F2
|
F:FTN304
|
0.0
|
67.9
|
1.0
|
C1
|
F:FTN304
|
1.3
|
66.4
|
1.0
|
F1
|
F:FTN304
|
2.1
|
65.6
|
1.0
|
F3
|
F:FTN304
|
2.1
|
66.8
|
1.0
|
C2
|
F:FTN304
|
2.3
|
66.9
|
1.0
|
O1
|
F:FTN304
|
2.9
|
66.7
|
1.0
|
C3
|
F:FTN304
|
3.0
|
67.1
|
1.0
|
C8
|
F:FTN304
|
3.0
|
67.2
|
1.0
|
CB
|
F:PRO193
|
3.3
|
55.4
|
1.0
|
C7
|
F:FTN304
|
3.4
|
67.9
|
1.0
|
N
|
F:SER194
|
3.4
|
57.1
|
1.0
|
C
|
F:PRO193
|
3.4
|
56.4
|
1.0
|
NE1
|
F:TRP197
|
3.5
|
61.4
|
1.0
|
CD1
|
F:TRP197
|
3.5
|
61.1
|
1.0
|
O
|
F:PRO193
|
3.6
|
56.3
|
1.0
|
CA
|
F:SER194
|
3.7
|
58.0
|
1.0
|
N
|
F:FTN304
|
3.8
|
67.7
|
1.0
|
CD1
|
F:ILE242
|
3.9
|
63.3
|
1.0
|
CA
|
F:PRO193
|
4.0
|
55.8
|
1.0
|
CB
|
F:SER194
|
4.1
|
58.3
|
1.0
|
C4
|
F:FTN304
|
4.3
|
68.0
|
1.0
|
CG
|
F:PRO193
|
4.4
|
55.2
|
1.0
|
C9
|
F:FTN304
|
4.5
|
70.0
|
1.0
|
OG
|
F:SER194
|
4.5
|
59.3
|
1.0
|
OD2
|
H:ASP106
|
4.5
|
86.2
|
1.0
|
C6
|
F:FTN304
|
4.6
|
68.0
|
1.0
|
CE2
|
F:TRP197
|
4.7
|
62.2
|
1.0
|
CG
|
F:TRP197
|
4.7
|
61.1
|
1.0
|
OH
|
H:TYR107
|
4.9
|
71.6
|
1.0
|
C5
|
F:FTN304
|
4.9
|
68.2
|
1.0
|
N
|
F:PRO193
|
4.9
|
55.0
|
1.0
|
C10
|
F:FTN304
|
5.0
|
72.0
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 3vrb
Go back to
Fluorine Binding Sites List in 3vrb
Fluorine binding site 6 out
of 6 in the Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Mitochondrial Rhodoquinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum with the Specific Inhibitor Flutolanil and Substrate Fumarate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F304
b:66.8
occ:1.00
|
F3
|
F:FTN304
|
0.0
|
66.8
|
1.0
|
C1
|
F:FTN304
|
1.3
|
66.4
|
1.0
|
F1
|
F:FTN304
|
2.1
|
65.6
|
1.0
|
F2
|
F:FTN304
|
2.1
|
67.9
|
1.0
|
C2
|
F:FTN304
|
2.3
|
66.9
|
1.0
|
C7
|
F:FTN304
|
2.6
|
67.9
|
1.0
|
OD2
|
H:ASP106
|
2.7
|
86.2
|
1.0
|
OG
|
F:SER194
|
3.5
|
59.3
|
1.0
|
CD2
|
F:HIS240
|
3.6
|
65.5
|
1.0
|
C3
|
F:FTN304
|
3.7
|
67.1
|
1.0
|
CB
|
F:SER194
|
3.7
|
58.3
|
1.0
|
CG
|
H:ASP106
|
3.8
|
83.3
|
1.0
|
CA
|
F:SER194
|
3.9
|
58.0
|
1.0
|
CG
|
F:HIS240
|
3.9
|
63.7
|
1.0
|
C6
|
F:FTN304
|
4.0
|
68.0
|
1.0
|
NE2
|
F:HIS240
|
4.1
|
68.0
|
1.0
|
NH1
|
G:ARG76
|
4.2
|
74.1
|
1.0
|
O1
|
F:FTN304
|
4.2
|
66.7
|
1.0
|
C8
|
F:FTN304
|
4.3
|
67.2
|
1.0
|
N
|
F:SER194
|
4.4
|
57.1
|
1.0
|
CB
|
F:HIS240
|
4.4
|
62.2
|
1.0
|
CD1
|
F:TRP197
|
4.4
|
61.1
|
1.0
|
NH2
|
G:ARG76
|
4.5
|
76.0
|
1.0
|
ND1
|
F:HIS240
|
4.5
|
65.1
|
1.0
|
CZ
|
G:ARG76
|
4.6
|
74.3
|
1.0
|
CB
|
H:ASP106
|
4.6
|
80.4
|
1.0
|
CE1
|
F:HIS240
|
4.6
|
66.6
|
1.0
|
OD1
|
H:ASP106
|
4.7
|
86.6
|
1.0
|
C4
|
F:FTN304
|
4.8
|
68.0
|
1.0
|
C
|
F:PRO193
|
4.9
|
56.4
|
1.0
|
CD1
|
F:ILE242
|
4.9
|
63.3
|
1.0
|
NE1
|
F:TRP197
|
4.9
|
61.4
|
1.0
|
C5
|
F:FTN304
|
4.9
|
68.2
|
1.0
|
O
|
F:PRO193
|
5.0
|
56.3
|
1.0
|
|
Reference:
H.Shimizu,
A.Osanai,
K.Sakamoto,
D.K.Inaoka,
T.Shiba,
S.Harada,
K.Kita.
Crystal Structure of Mitochondrial Quinol-Fumarate Reductase From the Parasitic Nematode Ascaris Suum J.Biochem. V. 151 589 2012.
ISSN: ISSN 0021-924X
PubMed: 22577165
DOI: 10.1093/JB/MVS051
Page generated: Wed Jul 31 23:20:55 2024
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