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Fluorine in PDB 6xvf: Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021

Enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021

All present enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021:
7.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021, PDB code: 6xvf was solved by K.Amporndanai, S.S.Hasnain, S.V.Antonyuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 90.88 / 3.50
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 209.869, 209.869, 342.418, 90.00, 90.00, 120.00
R / Rfree (%) 21.7 / 23.2

Other elements in 6xvf:

The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021 also contains other interesting chemical elements:

Iron (Fe) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021 (pdb code 6xvf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021, PDB code: 6xvf:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6xvf

Go back to Fluorine Binding Sites List in 6xvf
Fluorine binding site 1 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F408

b:0.2
occ:1.00
F2 C:JAG408 0.0 0.2 1.0
C22 C:JAG408 1.3 0.7 1.0
F C:JAG408 2.1 0.8 1.0
F1 C:JAG408 2.2 0.8 1.0
O2 C:JAG408 2.2 0.8 1.0
C19 C:JAG408 3.4 0.1 1.0
CG C:MET190 3.5 0.0 1.0
C18 C:JAG408 3.9 0.2 1.0
CD2 C:LEU41 4.1 0.2 1.0
CD1 C:ILE42 4.3 1.0 1.0
SD C:MET190 4.4 0.2 1.0
C20 C:JAG408 4.4 0.4 1.0
CB C:MET190 4.5 0.1 1.0
CA C:MET190 4.5 0.8 1.0
O C:MET190 4.6 0.7 1.0
CB C:ALA193 4.7 0.1 1.0
CE C:MET194 4.8 0.5 1.0
CG1 C:ILE42 4.9 0.1 1.0

Fluorine binding site 2 out of 3 in 6xvf

Go back to Fluorine Binding Sites List in 6xvf
Fluorine binding site 2 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F408

b:0.8
occ:1.00
F C:JAG408 0.0 0.8 1.0
C22 C:JAG408 1.3 0.7 1.0
F2 C:JAG408 2.1 0.2 1.0
F1 C:JAG408 2.2 0.8 1.0
O2 C:JAG408 2.3 0.8 1.0
C19 C:JAG408 3.3 0.1 1.0
CE C:MET194 3.4 0.5 1.0
C20 C:JAG408 3.6 0.4 1.0
CG C:MET194 3.7 1.0 1.0
CG C:MET190 4.3 0.0 1.0
C18 C:JAG408 4.4 0.2 1.0
SD C:MET194 4.4 0.5 1.0
O C:MET190 4.6 0.7 1.0
C21 C:JAG408 4.9 0.5 1.0

Fluorine binding site 3 out of 3 in 6xvf

Go back to Fluorine Binding Sites List in 6xvf
Fluorine binding site 3 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F408

b:0.8
occ:1.00
F1 C:JAG408 0.0 0.8 1.0
C22 C:JAG408 1.3 0.7 1.0
F C:JAG408 2.2 0.8 1.0
F2 C:JAG408 2.2 0.2 1.0
O2 C:JAG408 2.3 0.8 1.0
C19 C:JAG408 2.6 0.1 1.0
C18 C:JAG408 3.2 0.2 1.0
C20 C:JAG408 3.3 0.4 1.0
C17 C:JAG408 4.2 0.4 1.0
C21 C:JAG408 4.2 0.5 1.0
CA C:GLY38 4.4 0.4 1.0
CD1 C:LEU197 4.6 0.2 1.0
C16 C:JAG408 4.6 0.6 1.0
CB C:ALA193 4.7 0.1 1.0

Reference:

M.J.Mcphillie, Y.Zhou, M.R.Hickman, J.A.Gordon, C.R.Weber, Q.Li, P.J.Lee, K.Amporndanai, R.M.Johnson, H.Darby, S.Woods, Z.H.Li, R.S.Priestley, K.D.Ristroph, S.B.Biering, K.El Bissati, S.Hwang, F.E.Hakim, S.M.Dovgin, J.D.Lykins, L.Roberts, K.Hargrave, H.Cong, A.P.Sinai, S.P.Muench, J.P.Dubey, R.K.Prud'homme, H.A.Lorenzi, G.A.Biagini, S.N.Moreno, C.W.Roberts, S.V.Antonyuk, C.W.G.Fishwick, R.Mcleod. Potent Tetrahydroquinolone Eliminates Apicomplexan Parasites. Front Cell Infect Microbiol V. 10 203 2020.
ISSN: ESSN 2235-2988
PubMed: 32626661
DOI: 10.3389/FCIMB.2020.00203
Page generated: Tue Jul 15 17:33:35 2025

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