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Fluorine in PDB 3tgu: Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound

Enzymatic activity of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound

All present enzymatic activity of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound:
1.10.2.2;

Protein crystallography data

The structure of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound, PDB code: 3tgu was solved by L.-S.Huang, G.-F.Yang, E.A.Berry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.98 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 172.678, 183.305, 241.944, 90.00, 90.00, 90.00
R / Rfree (%) 25.8 / 28.9

Other elements in 3tgu:

The structure of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound also contains other interesting chemical elements:

Iron (Fe) 10 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound (pdb code 3tgu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound, PDB code: 3tgu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3tgu

Go back to Fluorine Binding Sites List in 3tgu
Fluorine binding site 1 out of 6 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:39.6
occ:1.00
 F20 C:WF3503 0.0 39.6 1.0
C19 C:WF3503 1.3 44.1 1.0
F22 C:WF3503 2.2 33.9 1.0
F21 C:WF3503 2.2 53.8 1.0
C18 C:WF3503 2.4 37.4 1.0
O16 C:WF3503 2.8 41.6 1.0
C17 C:WF3503 3.0 38.8 1.0
O C:PHE275 3.2 34.4 1.0
N23 C:WF3503 3.5 37.4 1.0
CB C:TYR279 3.5 34.2 1.0
N C:TYR279 3.6 43.1 1.0
CB C:PHE275 3.6 35.1 1.0
CA C:TYR279 3.6 44.3 1.0
CG C:PRO271 3.8 44.1 1.0
CD1 C:TYR279 3.8 26.1 1.0
CG C:TYR279 3.9 24.1 1.0
C C:PHE275 4.0 33.8 1.0
CB C:PRO271 4.2 50.1 1.0
C15 C:WF3503 4.2 45.5 1.0
CG C:PHE275 4.3 42.1 1.0
C C:ALA278 4.3 43.4 1.0
N31 C:WF3503 4.3 43.5 1.0
CA C:PHE275 4.3 31.7 1.0
CB C:ALA278 4.4 44.6 1.0
C13 C:WF3503 4.4 40.3 1.0
CD2 C:PHE275 4.6 57.5 1.0
CD C:PRO271 4.6 48.6 1.0
C24 C:WF3503 4.6 46.0 1.0
C14 C:WF3503 4.7 41.4 1.0
CE1 C:TYR279 4.8 35.3 1.0
O C:ALA278 4.9 45.5 1.0
CA C:ALA278 4.9 41.3 1.0
N C:LEU276 4.9 36.6 1.0
C30 C:WF3503 5.0 45.4 1.0
CD2 C:TYR279 5.0 36.2 1.0

Fluorine binding site 2 out of 6 in 3tgu

Go back to Fluorine Binding Sites List in 3tgu
Fluorine binding site 2 out of 6 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:53.8
occ:1.00
 F21 C:WF3503 0.0 53.8 1.0
C19 C:WF3503 1.3 44.1 1.0
F22 C:WF3503 2.2 33.9 1.0
F20 C:WF3503 2.2 39.6 1.0
C18 C:WF3503 2.4 37.4 1.0
N23 C:WF3503 2.7 37.4 1.0
N C:TYR279 3.2 43.1 1.0
C C:ALA278 3.2 43.4 1.0
CB C:ALA278 3.3 44.6 1.0
CD1 C:LEU295 3.3 38.9 1.0
O C:ALA278 3.4 45.5 1.0
CA C:TYR279 3.5 44.3 1.0
C17 C:WF3503 3.7 38.8 1.0
CD2 C:LEU295 3.8 39.5 1.0
CA C:ALA278 3.8 41.3 1.0
O C:PHE275 4.0 34.4 1.0
C24 C:WF3503 4.1 46.0 1.0
CB C:TYR279 4.2 34.2 1.0
O16 C:WF3503 4.2 41.6 1.0
CG C:LEU295 4.2 44.6 1.0
CD1 C:TYR279 4.5 26.1 1.0
CB C:LEU282 4.6 51.6 1.0
CD2 C:LEU282 4.7 50.0 1.0
C C:TYR279 4.8 48.4 1.0
N C:ALA278 4.8 39.6 1.0
N31 C:WF3503 4.8 43.5 1.0
CG C:TYR279 4.8 24.1 1.0
C25 C:WF3503 4.9 38.6 1.0
C30 C:WF3503 5.0 45.4 1.0

Fluorine binding site 3 out of 6 in 3tgu

Go back to Fluorine Binding Sites List in 3tgu
Fluorine binding site 3 out of 6 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:33.9
occ:1.00
 F22 C:WF3503 0.0 33.9 1.0
C19 C:WF3503 1.3 44.1 1.0
F21 C:WF3503 2.2 53.8 1.0
F20 C:WF3503 2.2 39.6 1.0
C18 C:WF3503 2.4 37.4 1.0
O16 C:WF3503 3.0 41.6 1.0
C17 C:WF3503 3.1 38.8 1.0
CD1 C:ILE147 3.3 30.4 1.0
N23 C:WF3503 3.4 37.4 1.0
CD1 C:TYR279 3.5 26.1 1.0
CD2 C:LEU282 3.8 50.0 1.0
CA C:TYR279 4.1 44.3 1.0
CE1 C:TYR279 4.2 35.3 1.0
C15 C:WF3503 4.3 45.5 1.0
CG C:TYR279 4.3 24.1 1.0
CD2 C:LEU295 4.3 39.5 1.0
N31 C:WF3503 4.3 43.5 1.0
CB C:TYR279 4.3 34.2 1.0
CG1 C:ILE147 4.3 48.9 1.0
C13 C:WF3503 4.3 40.3 1.0
N C:TYR279 4.5 43.1 1.0
C24 C:WF3503 4.6 46.0 1.0
C14 C:WF3503 4.8 41.4 1.0
CB C:LEU282 4.9 51.6 1.0
C C:ALA278 4.9 43.4 1.0
O C:ALA278 4.9 45.5 1.0
CG C:LEU282 5.0 51.0 1.0
C30 C:WF3503 5.0 45.4 1.0

Fluorine binding site 4 out of 6 in 3tgu

Go back to Fluorine Binding Sites List in 3tgu
Fluorine binding site 4 out of 6 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
P:F504

b:62.2
occ:1.00
 F20 P:WF3504 0.0 62.2 1.0
C19 P:WF3504 1.3 66.3 1.0
F21 P:WF3504 2.2 68.3 1.0
F22 P:WF3504 2.2 57.9 1.0
C18 P:WF3504 2.4 70.6 1.0
O16 P:WF3504 2.9 73.9 1.0
C17 P:WF3504 3.0 70.2 1.0
O P:PHE275 3.4 60.0 1.0
N23 P:WF3504 3.5 66.8 1.0
CB P:TYR279 3.5 65.3 1.0
N P:TYR279 3.6 68.1 1.0
CA P:TYR279 3.6 67.7 1.0
CB P:PHE275 3.7 59.9 1.0
CD1 P:TYR279 3.9 70.3 1.0
CG P:PRO271 4.0 75.1 1.0
CG P:TYR279 4.0 66.6 1.0
C P:PHE275 4.1 60.0 1.0
C15 P:WF3504 4.2 62.9 1.0
C P:ALA278 4.2 66.6 1.0
CG P:PHE275 4.3 60.9 1.0
N31 P:WF3504 4.3 64.7 1.0
CB P:ALA278 4.3 70.7 1.0
CB P:PRO271 4.3 71.7 1.0
CA P:PHE275 4.4 56.9 1.0
C13 P:WF3504 4.4 62.8 1.0
CD2 P:PHE275 4.5 67.3 1.0
C24 P:WF3504 4.6 65.8 1.0
C14 P:WF3504 4.7 61.1 1.0
CD P:PRO271 4.8 72.3 1.0
O P:ALA278 4.8 65.6 1.0
CA P:ALA278 4.8 67.1 1.0
CE1 P:TYR279 5.0 66.2 1.0
C30 P:WF3504 5.0 68.1 1.0
CD1 P:ILE147 5.0 72.6 1.0

Fluorine binding site 5 out of 6 in 3tgu

Go back to Fluorine Binding Sites List in 3tgu
Fluorine binding site 5 out of 6 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
P:F504

b:68.3
occ:1.00
 F21 P:WF3504 0.0 68.3 1.0
C19 P:WF3504 1.3 66.3 1.0
F22 P:WF3504 2.2 57.9 1.0
F20 P:WF3504 2.2 62.2 1.0
C18 P:WF3504 2.4 70.6 1.0
N23 P:WF3504 2.7 66.8 1.0
CD1 P:LEU295 3.3 58.0 1.0
CB P:ALA278 3.3 70.7 1.0
C P:ALA278 3.3 66.6 1.0
N P:TYR279 3.4 68.1 1.0
CD2 P:LEU295 3.5 61.0 1.0
O P:ALA278 3.5 65.6 1.0
CA P:TYR279 3.7 67.7 1.0
C17 P:WF3504 3.7 70.2 1.0
CA P:ALA278 4.0 67.1 1.0
CG P:LEU295 4.0 62.6 1.0
C24 P:WF3504 4.0 65.8 1.0
O16 P:WF3504 4.2 73.9 1.0
O P:PHE275 4.3 60.0 1.0
CB P:TYR279 4.4 65.3 1.0
CB P:LEU282 4.6 73.1 1.0
CD2 P:LEU282 4.7 61.3 1.0
CD1 P:TYR279 4.7 70.3 1.0
N31 P:WF3504 4.8 64.7 1.0
C25 P:WF3504 4.9 64.6 1.0
C P:TYR279 4.9 68.6 1.0
N P:ALA278 4.9 67.8 1.0
C30 P:WF3504 5.0 68.1 1.0

Fluorine binding site 6 out of 6 in 3tgu

Go back to Fluorine Binding Sites List in 3tgu
Fluorine binding site 6 out of 6 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
P:F504

b:57.9
occ:1.00
 F22 P:WF3504 0.0 57.9 1.0
C19 P:WF3504 1.3 66.3 1.0
F21 P:WF3504 2.2 68.3 1.0
F20 P:WF3504 2.2 62.2 1.0
C18 P:WF3504 2.4 70.6 1.0
O16 P:WF3504 3.1 73.9 1.0
C17 P:WF3504 3.1 70.2 1.0
CD1 P:ILE147 3.2 72.6 1.0
N23 P:WF3504 3.4 66.8 1.0
CD1 P:TYR279 3.7 70.3 1.0
CD2 P:LEU282 3.8 61.3 1.0
CD2 P:LEU295 4.1 61.0 1.0
CG1 P:ILE147 4.2 71.2 1.0
CA P:TYR279 4.3 67.7 1.0
C15 P:WF3504 4.3 62.9 1.0
C13 P:WF3504 4.3 62.8 1.0
N31 P:WF3504 4.4 64.7 1.0
CE1 P:TYR279 4.4 66.2 1.0
CG P:TYR279 4.5 66.6 1.0
CB P:TYR279 4.5 65.3 1.0
C24 P:WF3504 4.6 65.8 1.0
N P:TYR279 4.6 68.1 1.0
C14 P:WF3504 4.8 61.1 1.0
CB P:LEU282 4.9 73.1 1.0
CG P:LEU282 5.0 61.2 1.0

Reference:

G.F.Hao, F.Wang, H.Li, X.L.Zhu, W.C.Yang, L.S.Huang, J.W.Wu, E.A.Berry, G.F.Yang. Computational Discovery of Picomolar Q(O) Site Inhibitors of Cytochrome BC1 Complex. J.Am.Chem.Soc. V. 134 11168 2012.
ISSN: ISSN 0002-7863
PubMed: 22690928
DOI: 10.1021/JA3001908
Page generated: Wed Jul 31 22:43:45 2024

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