Iron in PDB 2j5m: Structure of Chloroperoxidase Compound 0

All present enzymatic activity of Structure of Chloroperoxidase Compound 0:
1.11.1.10;

The structure of Structure of Chloroperoxidase Compound 0, PDB code: 2j5m was solved by K.Kuhnel, E.Derat, J.Terner, S.Shaik, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.79 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	59.010, 150.420, 99.590, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 21

The structure of Structure of Chloroperoxidase Compound 0 also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Iron atom in the Structure of Chloroperoxidase Compound 0 (pdb code 2j5m). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Structure of Chloroperoxidase Compound 0, PDB code: 2j5m:

Iron binding site 1 out of 1 in the Structure of Chloroperoxidase Compound 0


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Chloroperoxidase Compound 0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1300 b:14.3 occ:1.00 FE A:HEM1300 0.0 14.3 1.0 O2 A:PEO1301 1.9 18.5 1.0 NB A:HEM1300 2.1 13.5 1.0 NA A:HEM1300 2.1 13.0 1.0 NC A:HEM1300 2.1 13.8 1.0 ND A:HEM1300 2.1 13.4 1.0 SG A:CYS29 2.4 13.9 1.0 C4B A:HEM1300 3.1 13.0 1.0 C1B A:HEM1300 3.1 13.1 1.0 C4A A:HEM1300 3.1 13.1 1.0 C1D A:HEM1300 3.1 13.3 1.0 C1C A:HEM1300 3.1 13.7 1.0 C1A A:HEM1300 3.1 12.6 1.0 O1 A:PEO1301 3.1 21.5 1.0 C4D A:HEM1300 3.1 12.7 1.0 C4C A:HEM1300 3.1 13.0 1.0 CB A:CYS29 3.4 13.9 1.0 CHC A:HEM1300 3.4 13.1 1.0 CHD A:HEM1300 3.4 13.5 1.0 CHB A:HEM1300 3.4 12.9 1.0 CHA A:HEM1300 3.4 13.2 1.0 C3B A:HEM1300 4.3 12.9 1.0 C2B A:HEM1300 4.3 13.2 1.0 C3A A:HEM1300 4.3 12.6 1.0 C2D A:HEM1300 4.3 12.9 1.0 C2C A:HEM1300 4.3 13.2 1.0 C2A A:HEM1300 4.3 13.5 1.0 C3D A:HEM1300 4.3 13.0 1.0 C3C A:HEM1300 4.3 13.3 1.0 CA A:CYS29 4.4 13.8 1.0 CE2 A:PHE186 4.6 14.2 1.0 CD2 A:PHE186 4.6 13.8 1.0 OE2 A:GLU183 4.7 18.4 1.0 CG A:GLU183 4.8 16.6 1.0 CB A:ALA31 4.9 12.4 1.0

K.Kuhnel, E.Derat, J.Terner, S.Shaik, I.Schlichting. Structure and Quantum Chemical Characterization of Chloroperoxidase Compound 0, A Common Reaction Intermediate of Diverse Heme Enzymes. Proc.Natl.Acad.Sci.Usa V. 104 99 2007.
ISSN: ISSN 0027-8424
PubMed: 17190816
DOI: 10.1073/PNAS.0606285103