Iron in PDB 8doh: Dehaloperoxidase B in Complex with Bisphenol F

The structure of Dehaloperoxidase B in Complex with Bisphenol F, PDB code: 8doh 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)	37.30 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.672, 67.281, 67.704, 90, 90, 90
R / Rfree (%)	17 / 22

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

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


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 F within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:19.9 occ:1.00 FE A:HEM201 0.0 19.9 1.0 NA A:HEM201 1.9 19.8 1.0 ND A:HEM201 2.0 20.0 1.0 NC A:HEM201 2.0 19.5 1.0 NB A:HEM201 2.1 17.2 1.0 NE2 A:HIS89 2.2 23.4 1.0 C1D A:HEM201 2.9 22.2 1.0 C4D A:HEM201 3.0 21.1 1.0 C4C A:HEM201 3.0 21.2 1.0 C1A A:HEM201 3.0 18.5 1.0 C4A A:HEM201 3.0 18.2 1.0 C4B A:HEM201 3.0 17.3 1.0 C1C A:HEM201 3.1 20.4 1.0 C1B A:HEM201 3.1 16.4 1.0 CE1 A:HIS89 3.1 23.6 1.0 CD2 A:HIS89 3.2 25.3 1.0 CHD A:HEM201 3.4 22.2 1.0 C7 A:T0U202 3.4 57.7 0.5 CHC A:HEM201 3.4 18.4 1.0 CHB A:HEM201 3.4 17.8 1.0 CHA A:HEM201 3.5 18.6 1.0 C3C A:HEM201 4.2 20.9 1.0 C2A A:HEM201 4.2 19.9 1.0 C2C A:HEM201 4.2 21.5 1.0 C2D A:HEM201 4.2 21.9 1.0 C3A A:HEM201 4.2 18.1 1.0 C3D A:HEM201 4.2 22.2 1.0 C13 A:T0U202 4.2 15.0 0.4 ND1 A:HIS89 4.3 23.8 1.0 C2B A:HEM201 4.3 17.4 1.0 CG A:HIS89 4.3 25.4 1.0 C3B A:HEM201 4.3 16.4 1.0 C6 A:T0U202 4.4 62.7 0.5 CG2 A:VAL59 4.4 14.6 1.0 C8 A:T0U202 4.5 60.0 0.5 C7 A:T0U202 4.7 14.3 0.4 C13 A:T0U202 4.7 60.4 0.5 CG1 A:VAL59 4.8 13.4 1.0 C1 A:T0U202 4.9 63.5 0.5 CE A:MET86 4.9 29.6 1.0 C8 A:T0U202 5.0 14.4 0.4

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


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 F within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:16.6 occ:1.00 FE B:HEM201 0.0 16.6 1.0 ND B:HEM201 1.9 18.0 1.0 NA B:HEM201 1.9 15.4 1.0 NC B:HEM201 2.1 16.7 1.0 NB B:HEM201 2.1 14.3 1.0 NE2 B:HIS89 2.1 18.1 1.0 O B:HOH347 2.4 9.3 0.4 C1D B:HEM201 2.9 16.6 1.0 C4D B:HEM201 3.0 17.4 1.0 C4A B:HEM201 3.0 13.8 1.0 C1B B:HEM201 3.0 13.2 1.0 C1A B:HEM201 3.0 15.9 1.0 C4B B:HEM201 3.0 14.2 1.0 CE1 B:HIS89 3.1 18.3 1.0 C4C B:HEM201 3.1 16.9 1.0 C1C B:HEM201 3.1 15.3 1.0 CD2 B:HIS89 3.1 18.9 1.0 CHB B:HEM201 3.4 14.2 1.0 CHD B:HEM201 3.4 17.1 1.0 CHA B:HEM201 3.5 15.6 1.0 CHC B:HEM201 3.5 14.4 1.0 C7 B:T0U202 3.6 39.0 0.6 C13 B:T0U202 3.9 52.7 0.6 C3D B:HEM201 4.2 19.9 1.0 C2D B:HEM201 4.2 19.9 1.0 ND1 B:HIS89 4.2 18.4 1.0 C2A B:HEM201 4.2 16.0 1.0 C3A B:HEM201 4.2 15.5 1.0 C2B B:HEM201 4.3 12.8 1.0 C8 B:T0U202 4.3 49.0 0.6 CG B:HIS89 4.3 18.6 1.0 C3B B:HEM201 4.3 13.5 1.0 C1 B:T0U202 4.3 38.6 0.6 C2C B:HEM201 4.3 15.6 1.0 C3C B:HEM201 4.3 17.5 1.0 C6 B:T0U202 4.4 37.3 0.6 CG2 B:VAL59 4.4 14.0 1.0 CG1 B:VAL59 4.8 14.3 1.0 CE B:MET86 4.9 23.4 1.0 NE2 B:HIS55 4.9 19.7 0.4

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