Chlorine in PDB 1kfy: Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol

All present enzymatic activity of Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol:
1.3.99.1;

The structure of Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol, PDB code: 1kfy was solved by T.M.Iverson, C.Luna-Chavez, L.R.Croal, G.Cecchini, D.C.Rees, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	96.147, 137.814, 270.986, 90.00, 90.00, 90.00
R / Rfree (%)	26.4 / 30.1

The structure of Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol also contains other interesting chemical elements:

Iron

(Fe)

18 atoms

The binding sites of Chlorine atom in the Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol (pdb code 1kfy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol, PDB code: 1kfy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl700 b:61.1 occ:1.00 CL20 B:BRS700 0.0 61.1 1.0 C18 B:BRS700 1.8 61.1 1.0 C19 B:BRS700 2.8 61.1 1.0 C17 B:BRS700 2.9 61.1 1.0 O D:GLY18 3.3 43.5 1.0 C D:GLY18 3.5 43.5 1.0 CA D:GLY18 3.7 43.5 1.0 CZ2 C:TRP86 4.0 40.4 1.0 C14 B:BRS700 4.1 61.1 1.0 CB D:MET22 4.2 17.0 1.0 CE D:MET22 4.2 17.0 1.0 C16 B:BRS700 4.2 61.1 1.0 N D:ALA19 4.3 22.0 1.0 NE1 C:TRP86 4.6 40.4 1.0 CE2 C:TRP86 4.7 40.4 1.0 C15 B:BRS700 4.7 61.1 1.0 N D:MET22 4.9 46.1 1.0 CG D:MET22 4.9 17.0 1.0 CA D:ALA19 5.0 22.0 1.0

Chlorine binding site 2 out of 2 in the Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Quinol-Fumarate Reductase with Quinol Inhibitor 2-[1-(4-Chloro- Phenyl)-Ethyl]-4,6-Dinitro-Phenol within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl800 b:61.1 occ:1.00 CL20 N:BRS800 0.0 61.1 1.0 C18 N:BRS800 1.8 61.1 1.0 C17 N:BRS800 2.7 61.1 1.0 C19 N:BRS800 2.8 61.1 1.0 O P:GLY18 3.4 14.8 1.0 C P:GLY18 3.6 14.8 1.0 CE P:MET22 3.7 48.4 1.0 CA P:GLY18 3.7 14.8 1.0 CZ2 O:TRP86 3.9 65.7 1.0 C16 N:BRS800 4.1 61.1 1.0 C14 N:BRS800 4.1 61.1 1.0 CB P:MET22 4.3 48.4 1.0 N P:ALA19 4.4 57.7 1.0 NE1 O:TRP86 4.6 65.7 1.0 CE2 O:TRP86 4.6 65.7 1.0 C15 N:BRS800 4.6 61.1 1.0 CH2 O:TRP86 4.8 65.7 1.0 CG P:MET22 4.9 48.4 1.0 N P:MET22 5.0 45.2 1.0

T.M.Iverson, C.Luna-Chavez, L.R.Croal, G.Cecchini, D.C.Rees. Crystallographic Studies of the Escherichia Coli Quinol-Fumarate Reductase with Inhibitors Bound to the Quinol-Binding Site. J.Biol.Chem. V. 277 16124 2002.
ISSN: ISSN 0021-9258
PubMed: 11850430
DOI: 10.1074/JBC.M200815200