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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:

Iron (Fe) 20 atoms

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

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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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