Iron in PDB 6onz: Dehaloperoxidase B in Complex with Substtrate 4-Nitro-Cresol

The structure of Dehaloperoxidase B in Complex with Substtrate 4-Nitro-Cresol, PDB code: 6onz 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)	37.11 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.600, 67.730, 67.910, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 23.1

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

Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with Substtrate 4-Nitro-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 Substtrate 4-Nitro-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:23.4 occ:1.00 FE A:HEM201 0.0 23.4 1.0 NA A:HEM201 2.0 26.6 1.0 NC A:HEM201 2.0 28.0 1.0 ND A:HEM201 2.1 26.7 1.0 NB A:HEM201 2.1 17.6 1.0 O A:HOH308 2.4 19.1 0.3 NE2 A:HIS89 2.4 25.6 1.0 C4A A:HEM201 3.0 21.7 1.0 C1D A:HEM201 3.1 31.1 1.0 C4C A:HEM201 3.1 29.7 1.0 C1A A:HEM201 3.1 32.4 1.0 C1C A:HEM201 3.1 22.3 1.0 C4D A:HEM201 3.1 31.1 1.0 C4B A:HEM201 3.1 28.3 1.0 C1B A:HEM201 3.1 20.7 1.0 CD2 A:HIS89 3.2 30.1 1.0 CHD A:HEM201 3.4 23.8 1.0 CHB A:HEM201 3.4 22.7 1.0 CHC A:HEM201 3.5 26.5 1.0 CHA A:HEM201 3.5 30.9 1.0 CE1 A:HIS89 3.5 32.6 1.0 C3A A:HEM201 4.3 23.8 1.0 C2A A:HEM201 4.3 29.4 1.0 C2D A:HEM201 4.3 24.2 1.0 C2C A:HEM201 4.3 25.3 1.0 C3C A:HEM201 4.3 25.6 1.0 CG2 A:VAL59 4.3 19.3 1.0 C3D A:HEM201 4.3 35.1 1.0 C3B A:HEM201 4.3 20.1 1.0 C2B A:HEM201 4.4 18.6 1.0 CG A:HIS89 4.4 29.3 1.0 ND1 A:HIS89 4.5 28.5 1.0 NE2 A:HIS55 4.8 47.1 0.3 O1 A:MYJ202 4.8 56.5 0.6 CE A:MET86 4.8 27.9 0.6 C7 A:MYJ202 4.8 40.7 0.6 CG1 A:VAL59 4.8 16.5 1.0

Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with Substtrate 4-Nitro-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 Substtrate 4-Nitro-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:40.9 occ:1.00 FE B:HEM201 0.0 40.9 1.0 NA B:HEM201 2.1 40.6 1.0 ND B:HEM201 2.1 46.0 1.0 NC B:HEM201 2.1 57.5 1.0 NB B:HEM201 2.1 46.0 1.0 O B:HOH309 2.4 42.9 0.4 NE2 B:HIS89 2.5 66.6 1.0 C4C B:HEM201 3.0 59.9 1.0 C1D B:HEM201 3.1 44.7 1.0 C1C B:HEM201 3.1 58.6 1.0 C1A B:HEM201 3.1 49.5 1.0 C4A B:HEM201 3.1 38.3 1.0 C4D B:HEM201 3.1 43.3 1.0 C1B B:HEM201 3.1 45.4 1.0 C4B B:HEM201 3.1 50.1 1.0 CE1 B:HIS89 3.4 66.3 1.0 CHD B:HEM201 3.4 57.7 1.0 CD2 B:HIS89 3.4 68.3 1.0 CHB B:HEM201 3.4 38.8 1.0 CHC B:HEM201 3.4 57.9 1.0 CHA B:HEM201 3.4 46.5 1.0 CG2 B:VAL59 4.1 30.5 1.0 C3C B:HEM201 4.3 59.8 1.0 C2C B:HEM201 4.3 54.9 1.0 C3A B:HEM201 4.3 41.0 1.0 C2A B:HEM201 4.3 47.3 1.0 C2D B:HEM201 4.3 44.9 1.0 C3D B:HEM201 4.3 48.2 1.0 C2B B:HEM201 4.3 40.7 1.0 C3B B:HEM201 4.3 46.9 1.0 CG1 B:VAL59 4.3 24.9 1.0 C1 B:MYJ202 4.4 36.9 0.5 ND1 B:HIS89 4.5 65.7 1.0 CG B:HIS89 4.5 70.2 1.0 C7 B:MYJ202 4.5 46.1 0.5 CE B:MET86 4.7 61.4 0.6 SD B:MET86 4.8 69.1 0.4 CB B:VAL59 4.9 22.2 1.0 O2 B:MYJ202 5.0 68.5 0.5 C2 B:MYJ202 5.0 38.9 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