Iron in PDB 6oo1: Dehaloperoxidase B in Complex with Substrate O-Cresol

The structure of Dehaloperoxidase B in Complex with Substrate O-Cresol, PDB code: 6oo1 was solved by R.A.Ghiladi, V.S.De Serrano, T.Malewschik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.26 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.273, 67.690, 67.680, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 19.9

The binding sites of Iron atom in the Dehaloperoxidase B in Complex with Substrate O-Cresol (pdb code 6oo1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Dehaloperoxidase B in Complex with Substrate O-Cresol, PDB code: 6oo1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with Substrate O-Cresol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Dehaloperoxidase B in Complex with Substrate O-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:19.0 occ:1.00 FE A:HEM201 0.0 19.0 1.0 ND A:HEM201 1.9 18.7 1.0 NA A:HEM201 2.0 18.5 1.0 NC A:HEM201 2.1 19.2 1.0 NB A:HEM201 2.1 17.5 1.0 NE2 A:HIS89 2.2 23.5 1.0 C1D A:HEM201 3.0 19.7 1.0 C4D A:HEM201 3.0 20.9 1.0 C1A A:HEM201 3.0 20.0 1.0 C4A A:HEM201 3.0 18.3 1.0 C4C A:HEM201 3.0 19.8 1.0 C1B A:HEM201 3.1 16.0 1.0 C4B A:HEM201 3.1 17.4 1.0 C1C A:HEM201 3.1 18.8 1.0 CE1 A:HIS89 3.2 24.2 1.0 CD2 A:HIS89 3.2 25.0 1.0 CHD A:HEM201 3.4 19.1 1.0 CHA A:HEM201 3.4 19.7 1.0 CHB A:HEM201 3.4 17.3 1.0 O A:HOH312 3.5 20.1 0.5 CHC A:HEM201 3.5 18.0 1.0 C2A A:HEM201 4.2 19.5 1.0 CG2 A:VAL59 4.2 14.1 1.0 C3A A:HEM201 4.2 18.2 1.0 C2D A:HEM201 4.2 20.1 1.0 C3D A:HEM201 4.3 21.5 1.0 C3C A:HEM201 4.3 19.9 1.0 C2C A:HEM201 4.3 18.8 1.0 C2B A:HEM201 4.3 16.7 1.0 ND1 A:HIS89 4.3 24.6 1.0 C3B A:HEM201 4.3 16.6 1.0 CG A:HIS89 4.4 25.3 1.0 OAB A:JZ0205 4.5 15.8 0.2 C15 A:JZ0205 4.5 34.3 0.5 CE A:MET86 4.7 27.2 1.0 CG1 A:VAL59 4.9 14.1 1.0

Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with Substrate O-Cresol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Dehaloperoxidase B in Complex with Substrate O-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:22.5 occ:1.00 FE B:HEM402 0.0 22.5 1.0 ND B:HEM402 1.9 22.0 1.0 NA B:HEM402 2.0 21.6 1.0 NC B:HEM402 2.1 23.1 1.0 NB B:HEM402 2.1 21.6 1.0 NE2 B:HIS89 2.2 26.7 1.0 C1D B:HEM402 2.9 22.3 1.0 C4D B:HEM402 3.0 23.2 1.0 C1A B:HEM402 3.1 23.2 1.0 C1B B:HEM402 3.1 21.0 1.0 C4C B:HEM402 3.1 23.6 1.0 C4B B:HEM402 3.1 21.4 1.0 C4A B:HEM402 3.1 22.6 1.0 C1C B:HEM402 3.1 23.1 1.0 CE1 B:HIS89 3.1 26.4 1.0 CD2 B:HIS89 3.2 26.2 1.0 O B:HOH585 3.3 22.4 0.5 CHD B:HEM402 3.4 23.8 1.0 CHB B:HEM402 3.4 22.1 1.0 CHA B:HEM402 3.5 21.2 1.0 CHC B:HEM402 3.5 22.3 1.0 CG2 B:VAL59 4.1 15.3 1.0 C2D B:HEM402 4.2 22.9 1.0 C3D B:HEM402 4.2 24.8 1.0 ND1 B:HIS89 4.3 25.0 1.0 C2A B:HEM402 4.3 22.9 1.0 C3A B:HEM402 4.3 21.7 1.0 C2B B:HEM402 4.3 21.3 1.0 C3C B:HEM402 4.3 24.4 1.0 C2C B:HEM402 4.3 24.4 1.0 CG B:HIS89 4.3 25.2 1.0 C3B B:HEM402 4.3 21.1 1.0 C15 B:JZ0404 4.4 34.4 0.5 CE B:MET86 4.6 39.0 1.0 CE1 B:HIS55 4.8 19.5 0.2 CG1 B:VAL59 4.8 15.1 1.0

T.Malewschik, V.De Serrano, A.H.Mcguire, R.A.Ghiladi. The Multifunctional Globin Dehaloperoxidase Strikes Again: Simultaneous Peroxidase and Peroxygenase Mechanisms in the Oxidation of Epa Pollutants. Arch.Biochem.Biophys. V. 673 08079 2019.
ISSN: ESSN 1096-0384
PubMed: 31445024
DOI: 10.1016/J.ABB.2019.108079