Chlorine in PDB 4d6t: Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520

All present enzymatic activity of Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520:
1.10.2.2;

The structure of Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520, PDB code: 4d6t was solved by M.J.Capper, P.M.O'neill, N.Fisher, R.W.Strange, D.Moss, S.A.Ward, N.G.Berry, A.S.Lawrenson, S.S.Hasnain, G.A.Biagini, S.V.Antonyuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.57
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	129.896, 129.896, 722.152, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 25.156

The structure of Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520 also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Iron	(Fe)	8 atoms

The binding sites of Chlorine atom in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520 (pdb code 4d6t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520, PDB code: 4d6t:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:0.4 occ:1.00 CL C:4X9503 0.0 0.4 1.0 C19 C:4X9503 1.8 0.5 1.0 C18 C:4X9503 2.8 0.1 1.0 C20 C:4X9503 2.8 0.6 1.0 O28 C:4X9503 3.0 0.6 1.0 C26 C:4X9503 3.2 0.7 1.0 CD1 C:ILE27 3.5 0.7 1.0 OG C:SER205 4.1 92.5 1.0 N30 C:4X9503 4.1 0.2 1.0 C17 C:4X9503 4.2 0.7 1.0 CBA C:HEM502 4.3 0.9 1.0 O C:TRP31 4.6 0.1 1.0 C22 C:4X9503 4.6 0.5 1.0 CD1 C:TRP31 4.6 99.8 1.0 CB C:TRP31 4.7 94.4 1.0 O2A C:HEM502 4.8 89.8 1.0 CB C:SER205 4.8 97.2 1.0 CGA C:HEM502 4.8 0.6 1.0 CE2 C:PHE220 4.9 0.7 1.0 CG1 C:ILE27 5.0 0.3 1.0

Chlorine binding site 2 out of 2 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cytochrome BC1 Bound to the 4(1H)-Pyridone GW844520 within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl503 b:0.1 occ:1.00 CL P:4X9503 0.0 0.1 1.0 C19 P:4X9503 1.8 0.5 1.0 C18 P:4X9503 2.7 0.4 1.0 O28 P:4X9503 2.8 0.9 1.0 C20 P:4X9503 3.0 0.2 1.0 C26 P:4X9503 3.4 0.8 1.0 O P:TRP31 3.7 0.3 1.0 CD1 P:ILE27 3.8 0.3 1.0 OD2 P:ASP228 4.0 0.5 1.0 C17 P:4X9503 4.1 0.7 1.0 CE1 P:PHE220 4.1 88.6 1.0 N30 P:4X9503 4.2 0.4 1.0 OD1 P:ASP228 4.3 0.2 1.0 CD1 P:TYR224 4.4 95.7 1.0 C P:TRP31 4.4 0.1 1.0 CB P:TRP31 4.5 0.4 1.0 CG P:ASP228 4.6 0.1 1.0 CB P:TYR224 4.6 91.7 1.0 CG P:TYR224 4.6 92.6 1.0 C22 P:4X9503 4.7 0.7 1.0 CBA P:HEM502 4.7 0.0 1.0 OG P:SER35 4.8 0.3 1.0 CZ P:PHE220 4.9 95.0 1.0 CD1 P:PHE220 4.9 83.1 1.0

M.J.Capper, P.M.O'neill, N.Fisher, R.W.Strange, D.Moss, S.A.Ward, N.G.Berry, A.S.Lawrenson, S.S.Hasnain, G.A.Biagini, S.V.Antonyuk. Antimalarial 4(1H)-Pyridones Bind to the Qi Site of Cytochrome BC1. Proc.Natl.Acad.Sci.Usa V. 112 755 2015.
ISSN: ISSN 0027-8424
PubMed: 25564664
DOI: 10.1073/PNAS.1416611112