Chlorine in PDB 4d6u: Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121

All present enzymatic activity of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121:
1.10.2.2;

The structure of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121, PDB code: 4d6u 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 / 4.09
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	129.490, 129.490, 719.936, 90.00, 90.00, 120.00
R / Rfree (%)	22.33 / 27.106

The structure of Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121 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 GSK932121 (pdb code 4d6u). 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 GSK932121, PDB code: 4d6u:
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 GSK932121


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 GSK932121 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:0.3 occ:1.00 CL C:G8U503 0.0 0.3 1.0 C19 C:G8U503 1.8 0.3 1.0 C18 C:G8U503 2.7 0.5 1.0 O23 C:G8U503 2.9 0.3 1.0 C20 C:G8U503 2.9 0.9 1.0 C27 C:G8U503 3.3 0.6 1.0 O C:TRP31 3.6 0.2 1.0 OD2 C:ASP228 3.9 0.6 1.0 CD1 C:ILE27 4.1 0.3 1.0 C17 C:G8U503 4.1 0.1 1.0 N28 C:G8U503 4.1 0.3 1.0 CBA C:HEM502 4.1 0.7 1.0 OD1 C:ASP228 4.3 0.7 1.0 C C:TRP31 4.3 0.6 1.0 CB C:TRP31 4.3 0.1 1.0 CG C:ASP228 4.5 0.9 1.0 CE1 C:PHE220 4.6 0.5 1.0 CD1 C:TYR224 4.6 0.1 1.0 C22 C:G8U503 4.6 0.3 1.0 OG C:SER35 4.6 96.5 1.0 CGA C:HEM502 4.7 0.1 1.0 O2A C:HEM502 4.9 0.8 1.0 CB C:TYR224 4.9 0.3 1.0 CG C:TYR224 4.9 0.1 1.0 N C:ASN32 5.0 0.3 1.0 CA C:TRP31 5.0 0.8 1.0

Chlorine binding site 2 out of 2 in the Cytochrome BC1 Bound to the 4(1H)-Pyridone GSK932121


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 GSK932121 within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl503 b:0.4 occ:1.00 CL P:G8U503 0.0 0.4 1.0 C19 P:G8U503 1.8 0.0 1.0 C18 P:G8U503 2.8 0.1 1.0 C20 P:G8U503 2.9 0.5 1.0 O23 P:G8U503 2.9 0.4 1.0 C27 P:G8U503 3.2 0.3 1.0 CE1 P:PHE220 3.6 0.3 1.0 OD2 P:ASP228 4.0 0.0 1.0 N28 P:G8U503 4.1 0.4 1.0 CD1 P:ILE27 4.1 0.2 1.0 C17 P:G8U503 4.1 0.1 1.0 CD1 P:PHE220 4.1 0.2 1.0 CB P:TYR224 4.3 0.9 1.0 CD1 P:TYR224 4.4 0.3 1.0 CG P:TYR224 4.4 0.4 1.0 C22 P:G8U503 4.6 0.5 1.0 O P:TRP31 4.7 0.8 1.0 CZ P:PHE220 4.7 0.8 1.0 CBA P:HEM502 4.7 0.8 1.0 OD1 P:ASP228 4.7 0.9 1.0 CG P:ASP228 4.8 0.1 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