Iron in PDB 8dog: Dehaloperoxidase B in Complex with Bisphenol E

The structure of Dehaloperoxidase B in Complex with Bisphenol E, PDB code: 8dog was solved by V.S.De Serrano, D.Yun, R.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.58 / 1.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.827, 67.344, 67.656, 90, 90, 90
R / Rfree (%)	12.6 / 17.2

The binding sites of Iron atom in the Dehaloperoxidase B in Complex with Bisphenol E (pdb code 8dog). 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 Bisphenol E, PDB code: 8dog:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with Bisphenol E


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 Bisphenol E within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.3 occ:1.00 FE A:HEM201 0.0 11.3 1.0 NA A:HEM201 2.0 10.5 1.0 ND A:HEM201 2.0 10.7 1.0 NC A:HEM201 2.1 10.6 1.0 NB A:HEM201 2.1 9.7 1.0 NE2 A:HIS89 2.2 11.7 1.0 C1D A:HEM201 3.0 11.4 1.0 C4A A:HEM201 3.0 10.4 1.0 C1B A:HEM201 3.0 9.9 1.0 C4D A:HEM201 3.0 9.2 1.0 C1A A:HEM201 3.1 10.8 1.0 C4C A:HEM201 3.1 12.1 1.0 C1C A:HEM201 3.1 11.2 1.0 C4B A:HEM201 3.1 9.5 1.0 CD2 A:HIS89 3.1 13.2 1.0 CE1 A:HIS89 3.1 12.3 1.0 CHB A:HEM201 3.4 9.2 1.0 CHA A:HEM201 3.5 10.8 1.0 CHC A:HEM201 3.5 10.8 1.0 CHD A:HEM201 3.5 10.9 1.0 ND1 A:HIS89 4.2 12.8 1.0 CAJ A:H48202 4.2 15.7 1.0 C2A A:HEM201 4.3 10.4 1.0 C3A A:HEM201 4.3 10.1 1.0 C2C A:HEM201 4.3 10.2 1.0 C3C A:HEM201 4.3 11.5 1.0 C2D A:HEM201 4.3 12.5 1.0 C3D A:HEM201 4.3 12.4 1.0 CG A:HIS89 4.3 11.6 1.0 C3B A:HEM201 4.3 9.8 1.0 C2B A:HEM201 4.3 9.5 1.0 CG2 A:VAL59 4.4 11.0 1.0 CE A:MET86 4.7 16.6 1.0 CG1 A:VAL59 4.8 10.2 1.0 CAP A:H48202 4.8 15.6 1.0 CAA A:H48202 5.0 17.9 1.0

Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with Bisphenol E


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 Bisphenol E within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:11.0 occ:1.00 FE B:HEM201 0.0 11.0 1.0 ND B:HEM201 2.0 11.5 1.0 NA B:HEM201 2.0 11.5 1.0 NC B:HEM201 2.0 10.7 1.0 NB B:HEM201 2.1 8.0 1.0 NE2 B:HIS89 2.1 10.3 1.0 O B:HOH320 2.5 18.6 0.3 C1D B:HEM201 3.0 11.7 1.0 C4C B:HEM201 3.0 11.6 1.0 C1A B:HEM201 3.0 10.9 1.0 C1B B:HEM201 3.0 8.0 1.0 C4D B:HEM201 3.0 11.4 1.0 C4A B:HEM201 3.0 9.8 1.0 CD2 B:HIS89 3.1 12.5 1.0 C1C B:HEM201 3.1 10.2 1.0 CE1 B:HIS89 3.1 12.1 1.0 C4B B:HEM201 3.1 8.4 1.0 CHD B:HEM201 3.4 12.6 1.0 CHB B:HEM201 3.5 10.2 1.0 CHA B:HEM201 3.5 10.6 1.0 CHC B:HEM201 3.5 9.7 1.0 CAA B:H48202 3.5 31.8 0.7 ND1 B:HIS89 4.2 10.9 1.0 C2D B:HEM201 4.2 13.6 1.0 CG B:HIS89 4.3 9.9 1.0 C2A B:HEM201 4.3 11.1 1.0 C3D B:HEM201 4.3 12.8 1.0 C3C B:HEM201 4.3 10.8 1.0 C2C B:HEM201 4.3 11.1 1.0 CAI B:H48202 4.3 18.4 0.7 C3A B:HEM201 4.3 10.4 1.0 C2B B:HEM201 4.3 9.3 1.0 C3B B:HEM201 4.3 9.4 1.0 CG2 B:VAL59 4.4 10.2 1.0 CE B:MET86 4.8 18.1 1.0 CG1 B:VAL59 4.9 10.0 1.0 CAP B:H48202 4.9 19.6 0.7

D.Yun, V.De Serrano, R.A.Ghiladi. Oxidation of Bisphenol A (Bpa) and Related Compounds By the Multifunctional Catalytic Globin Dehaloperoxidase. J.Inorg.Biochem. V. 238 12020 2023.
ISSN: ISSN 0162-0134
PubMed: 36272837
DOI: 10.1016/J.JINORGBIO.2022.112020