Iron in PDB 6onr: Dehaloperoxidase B in Complex with Substrate 4-Methyl-Cresol

The structure of Dehaloperoxidase B in Complex with Substrate 4-Methyl-Cresol, PDB code: 6onr 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)	37.22 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.206, 67.402, 67.803, 90.00, 90.00, 90.00
R / Rfree (%)	12.6 / 16.1

The binding sites of Iron atom in the Dehaloperoxidase B in Complex with Substrate 4-Methyl-Cresol (pdb code 6onr). 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 4-Methyl-Cresol, PDB code: 6onr:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with Substrate 4-Methyl-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 4-Methyl-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:14.8 occ:1.00 FE A:HEM201 0.0 14.8 1.0 ND A:HEM201 1.9 14.8 1.0 NA A:HEM201 2.0 13.6 1.0 NC A:HEM201 2.1 13.9 1.0 NB A:HEM201 2.1 13.2 1.0 NE2 A:HIS89 2.2 16.3 1.0 C1D A:HEM201 3.0 16.1 1.0 C4D A:HEM201 3.0 14.8 1.0 C4A A:HEM201 3.0 14.3 1.0 C4C A:HEM201 3.1 15.8 1.0 C1A A:HEM201 3.1 15.6 1.0 C1B A:HEM201 3.1 12.9 1.0 C4B A:HEM201 3.1 14.3 1.0 C1C A:HEM201 3.1 14.9 1.0 CE1 A:HIS89 3.1 17.9 1.0 CD2 A:HIS89 3.2 18.3 1.0 CHB A:HEM201 3.4 12.9 1.0 CHD A:HEM201 3.5 15.2 1.0 CHC A:HEM201 3.5 14.2 1.0 CHA A:HEM201 3.6 12.2 1.0 C6 A:N0D202 4.1 22.3 0.3 C3 A:N0D202 4.2 8.6 0.5 ND1 A:HIS89 4.2 19.1 1.0 C2A A:HEM201 4.3 15.3 1.0 CG2 A:VAL59 4.3 12.1 1.0 C3A A:HEM201 4.3 14.4 1.0 C2D A:HEM201 4.3 15.7 1.0 C3C A:HEM201 4.3 15.9 1.0 C2C A:HEM201 4.3 15.3 1.0 CG A:HIS89 4.3 18.2 1.0 C3D A:HEM201 4.3 16.3 1.0 C2B A:HEM201 4.3 13.5 1.0 C3B A:HEM201 4.3 13.3 1.0 CE A:MET86 4.7 23.8 1.0 O1 A:N0D202 4.7 25.8 0.3 CG1 A:VAL59 4.8 11.3 1.0 C7 A:N0D202 4.8 22.7 0.3 C1 A:N0D202 4.8 8.6 0.5 C5 A:N0D202 4.8 22.2 0.3 C8 A:N0D202 4.9 8.5 0.5 C2 A:N0D202 4.9 8.4 0.5 C4 A:N0D202 4.9 8.6 0.5 CD1 A:LEU92 5.0 27.2 1.0

Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with Substrate 4-Methyl-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 4-Methyl-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:12.5 occ:1.00 FE B:HEM201 0.0 12.5 1.0 ND B:HEM201 2.0 12.7 1.0 NA B:HEM201 2.0 12.0 1.0 NC B:HEM201 2.1 12.2 1.0 NB B:HEM201 2.1 11.8 1.0 NE2 B:HIS89 2.1 12.0 1.0 C4D B:HEM201 3.0 13.3 1.0 C1D B:HEM201 3.0 12.8 1.0 C1A B:HEM201 3.1 12.5 1.0 C1B B:HEM201 3.1 12.2 1.0 C4B B:HEM201 3.1 11.7 1.0 C4C B:HEM201 3.1 12.1 1.0 C4A B:HEM201 3.1 11.8 1.0 C1C B:HEM201 3.1 12.2 1.0 CE1 B:HIS89 3.1 12.4 1.0 CD2 B:HIS89 3.2 13.5 1.0 CHD B:HEM201 3.4 13.3 1.0 CHB B:HEM201 3.5 11.8 1.0 CHC B:HEM201 3.5 12.3 1.0 CHA B:HEM201 3.5 12.8 1.0 C3 B:N0D202 4.2 11.2 0.5 C2D B:HEM201 4.3 13.9 1.0 ND1 B:HIS89 4.3 13.7 1.0 C3D B:HEM201 4.3 13.1 1.0 C2A B:HEM201 4.3 13.0 1.0 C3C B:HEM201 4.3 12.6 1.0 C3A B:HEM201 4.3 12.4 1.0 C2C B:HEM201 4.3 12.3 1.0 C2B B:HEM201 4.3 11.1 1.0 CG B:HIS89 4.3 13.0 1.0 C6 B:N0D202 4.3 31.6 0.3 C3B B:HEM201 4.3 11.6 1.0 CG2 B:VAL59 4.4 11.8 1.0 C7 B:N0D202 4.7 33.4 0.3 CE B:MET86 4.7 16.5 1.0 CG1 B:VAL59 4.8 10.8 1.0 C8 B:N0D202 4.8 10.5 0.5 C1 B:N0D202 4.9 9.0 0.5 C4 B:N0D202 4.9 10.7 0.5 C2 B:N0D202 4.9 10.7 0.5

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