Fluorine in PDB 7r3v: Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor Ck-2-67.

All present enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor Ck-2-67.:
7.1.1.8;

The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor Ck-2-67., PDB code: 7r3v was solved by N.Pinthong, K.Amporndanai, P.M.O'neill, S.S.Hasnain, S.Antonyuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.86 / 3.20
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	209.589, 209.589, 342.429, 90, 90, 120
R / Rfree (%)	20.5 / 25.6

The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor Ck-2-67. also contains other interesting chemical elements:

Iron

(Fe)

5 atoms

The binding sites of Fluorine atom in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor Ck-2-67. (pdb code 7r3v). 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 Inhibitor Ck-2-67., PDB code: 7r3v:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor Ck-2-67.


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 Inhibitor Ck-2-67. within 5.0Å range: probe atom residue distance (Å) B Occ C:F407 b:210.1 occ:1.00 F1 C:I2Q407 0.0 210.1 1.0 C13 C:I2Q407 1.3 211.2 1.0 F2 C:I2Q407 2.1 222.1 1.0 F3 C:I2Q407 2.1 201.6 1.0 O1 C:I2Q407 2.2 210.9 1.0 C11 C:I2Q407 2.7 213.4 1.0 C12 C:I2Q407 2.9 219.9 1.0 C10 C:I2Q407 4.0 180.6 1.0 C14 C:I2Q407 4.2 201.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor Ck-2-67.


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 Inhibitor Ck-2-67. within 5.0Å range: probe atom residue distance (Å) B Occ C:F407 b:222.1 occ:1.00 F2 C:I2Q407 0.0 222.1 1.0 C13 C:I2Q407 1.3 211.2 1.0 F3 C:I2Q407 2.1 201.6 1.0 F1 C:I2Q407 2.1 210.1 1.0 O1 C:I2Q407 2.3 210.9 1.0 C12 C:I2Q407 2.8 219.9 1.0 C11 C:I2Q407 3.1 213.4 1.0 C14 C:I2Q407 3.8 201.9 1.0 S C:DMS408 4.1 167.6 1.0 C10 C:I2Q407 4.2 180.6 1.0 CZ C:PHE18 4.4 109.7 1.0 O C:DMS408 4.6 144.4 1.0 CE C:MET194 4.6 92.8 1.0 CE2 C:PHE18 4.6 96.8 1.0 C15 C:I2Q407 4.8 169.7 1.0 C2 C:DMS408 4.8 139.4 1.0 C9 C:I2Q407 5.0 155.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor Ck-2-67.


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 Inhibitor Ck-2-67. within 5.0Å range: probe atom residue distance (Å) B Occ C:F407 b:201.6 occ:1.00 F3 C:I2Q407 0.0 201.6 1.0 C13 C:I2Q407 1.3 211.2 1.0 F2 C:I2Q407 2.1 222.1 1.0 F1 C:I2Q407 2.1 210.1 1.0 O1 C:I2Q407 2.2 210.9 1.0 C12 C:I2Q407 3.5 219.9 1.0 CE C:MET194 3.7 92.8 1.0 C11 C:I2Q407 4.1 213.4 1.0 CE C:MET190 4.2 77.3 1.0 C14 C:I2Q407 4.6 201.9 1.0

K.Amporndanai, N.Pinthong, P.M.O'neill, W.D.Hong, R.K.Amewu, C.Pidathala, N.G.Berry, S.C.Leung, S.A.Ward, G.A.Biagini, S.S.Hasnain, S.V.Antonyuk. Targeting the Ubiquinol-Reduction (Q I ) Site of the Mitochondrial Cytochrome Bc 1 Complex For the Development of Next Generation Quinolone Antimalarials. Biology (Basel) V. 11 2022.
ISSN: ESSN 2079-7737
PubMed: 35892964
DOI: 10.3390/BIOLOGY11081109