Chlorine in PDB 8spc: Crystal Structure of the Cytochrome P450 Enzyme Rufo

The structure of Crystal Structure of the Cytochrome P450 Enzyme Rufo, PDB code: 8spc was solved by B.D.Dratch, K.M.Davis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.34 / 1.87
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	77.627, 77.627, 136.898, 90, 90, 90
R / Rfree (%)	19.3 / 21.7

The structure of Crystal Structure of the Cytochrome P450 Enzyme Rufo also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Cytochrome P450 Enzyme Rufo (pdb code 8spc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Cytochrome P450 Enzyme Rufo, PDB code: 8spc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Cytochrome P450 Enzyme Rufo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Cytochrome P450 Enzyme Rufo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:45.5 occ:1.00 N A:GLU295 3.2 40.7 1.0 O A:HOH699 3.3 54.0 1.0 CB A:GLU295 3.6 51.3 1.0 CA A:THR294 3.9 42.8 1.0 CA A:GLU295 4.0 43.4 1.0 C A:THR294 4.0 48.7 1.0 CG2 A:THR294 4.5 47.6 1.0 O A:GLU295 4.5 44.0 1.0 O A:ASP293 4.6 44.8 1.0 C A:GLU295 4.8 49.9 1.0 N A:THR294 4.9 42.9 1.0 CB A:THR294 4.9 47.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Cytochrome P450 Enzyme Rufo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Cytochrome P450 Enzyme Rufo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:40.8 occ:1.00 O A:HOH521 3.0 32.6 1.0 CB A:LEU116 3.8 35.4 1.0 O A:HOH683 3.9 47.2 1.0 CD1 A:LEU116 3.9 43.0 1.0 CA A:LEU116 4.1 33.7 1.0 CG A:LEU116 4.3 43.4 1.0 N A:LEU116 4.4 31.5 1.0 O A:LYS112 4.6 35.1 1.0 CD2 A:LEU116 4.7 47.2 1.0

B.D.Dratch, K.L.Mcwhorter, T.C.Blue, S.K.Jones, S.M.Horwitz, K.M.Davis. Insights Into Substrate Recognition By the Unusual Nitrating Enzyme Rufo. Acs Chem.Biol. V. 18 1713 2023.
ISSN: ESSN 1554-8937
PubMed: 37555759
DOI: 10.1021/ACSCHEMBIO.3C00328