Fluorine in PDB 5okd: Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor SCR0911.

All present enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor SCR0911.:
1.10.2.2;

The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor SCR0911., PDB code: 5okd was solved by K.Amporndanai, P.M.O'neill, 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)	31.76 / 3.10
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	209.871, 209.871, 342.097, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 24

The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor SCR0911. 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 SCR0911. (pdb code 5okd). 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 SCR0911., PDB code: 5okd:
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 SCR0911.


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 SCR0911. within 5.0Å range: probe atom residue distance (Å) B Occ C:F404 b:90.2 occ:1.00 F2 C:9XE404 0.0 90.2 1.0 C22 C:9XE404 1.3 90.7 1.0 F1 C:9XE404 2.2 92.7 1.0 F C:9XE404 2.2 92.6 1.0 O2 C:9XE404 2.2 86.8 1.0 C19 C:9XE404 3.1 83.3 1.0 CG1 C:ILE229 3.2 78.2 1.0 CA C:ILE229 3.3 76.0 1.0 C18 C:9XE404 3.3 82.8 1.0 N C:ILE229 3.7 75.5 1.0 CB C:ILE229 3.8 77.9 1.0 O C:ASP228 4.0 76.4 1.0 C C:ASP228 4.1 76.9 1.0 CB C:ALA232 4.2 73.8 1.0 C20 C:9XE404 4.3 82.3 1.0 CG2 C:ILE229 4.4 79.0 1.0 CD1 C:ILE229 4.5 79.6 1.0 C C:ILE229 4.5 76.2 1.0 O C:ILE229 4.7 78.0 1.0 C17 C:9XE404 4.7 82.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor SCR0911.


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 SCR0911. within 5.0Å range: probe atom residue distance (Å) B Occ C:F404 b:92.6 occ:1.00 F C:9XE404 0.0 92.6 1.0 C22 C:9XE404 1.3 90.7 1.0 F1 C:9XE404 2.1 92.7 1.0 F2 C:9XE404 2.2 90.2 1.0 O2 C:9XE404 2.2 86.8 1.0 C19 C:9XE404 3.4 83.3 1.0 C20 C:9XE404 4.1 82.3 1.0 C18 C:9XE404 4.3 82.8 1.0 CB C:ALA232 4.7 73.8 1.0 CG1 C:ILE229 4.8 78.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Inhibitor SCR0911.


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 SCR0911. within 5.0Å range: probe atom residue distance (Å) B Occ C:F404 b:92.7 occ:1.00 F1 C:9XE404 0.0 92.7 1.0 C22 C:9XE404 1.3 90.7 1.0 F C:9XE404 2.1 92.6 1.0 F2 C:9XE404 2.2 90.2 1.0 O2 C:9XE404 2.3 86.8 1.0 C19 C:9XE404 2.6 83.3 1.0 C18 C:9XE404 3.1 82.8 1.0 CB C:ALA232 3.2 73.8 1.0 C20 C:9XE404 3.4 82.3 1.0 CD1 C:ILE39 3.4 70.1 1.0 C17 C:9XE404 4.2 82.8 1.0 CG1 C:ILE39 4.2 68.7 1.0 O C:ASP228 4.3 76.4 1.0 C21 C:9XE404 4.3 82.0 1.0 C16 C:9XE404 4.7 81.1 1.0 CA C:ALA232 4.7 73.8 1.0 CA C:ILE229 4.8 76.0 1.0 C C:ASP228 4.9 76.9 1.0

K.Amporndanai, R.M.Johnson, P.M.O'neill, C.W.G.Fishwick, A.H.Jamson, S.Rawson, S.P.Muench, S.S.Hasnain, S.V.Antonyuk. X-Ray and Cryo-Em Structures of Inhibitor-Bound CYTOCHROMEBC1COMPLEXES For Structure-Based Drug Discovery. Iucrj V. 5 200 2018.
ISSN: ESSN 2052-2525
PubMed: 29765610
DOI: 10.1107/S2052252518001616