Iron in PDB 8ejn: Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol

The structure of Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol, PDB code: 8ejn was solved by M.S.Aktar, V.S.De Serrano, S.Franzen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.09 / 1.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.881, 67.323, 69.199, 90, 90, 90
R / Rfree (%)	16 / 21.1

The structure of Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Iron atom in the Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol (pdb code 8ejn). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol, PDB code: 8ejn:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.4 occ:1.00 FE A:HEM201 0.0 11.4 1.0 ND A:HEM201 2.0 11.7 1.0 NA A:HEM201 2.0 11.7 1.0 NB A:HEM201 2.1 9.9 1.0 NC A:HEM201 2.1 11.8 1.0 NE2 A:HIS89 2.1 11.6 1.0 O A:HOH379 2.2 127.7 0.4 CAE A:5JC202 2.9 17.0 0.3 C1D A:HEM201 3.0 12.1 1.0 CAD A:5JC202 3.0 17.2 0.3 C4B A:HEM201 3.0 8.2 1.0 C4D A:HEM201 3.0 12.9 1.0 C4C A:HEM201 3.0 12.0 1.0 C1A A:HEM201 3.0 12.6 1.0 C1B A:HEM201 3.1 9.9 1.0 C4A A:HEM201 3.1 11.5 1.0 CE1 A:HIS89 3.1 12.6 1.0 C1C A:HEM201 3.1 9.4 1.0 CD2 A:HIS89 3.1 12.0 1.0 CHD A:HEM201 3.4 13.5 1.0 CHC A:HEM201 3.4 9.3 1.0 CHB A:HEM201 3.5 12.0 1.0 CHA A:HEM201 3.5 12.3 1.0 CAF A:5JC202 3.8 10.4 0.3 CAH A:5JC202 4.2 18.5 0.3 ND1 A:HIS89 4.2 12.2 1.0 C2A A:HEM201 4.3 12.1 1.0 CG A:HIS89 4.3 12.2 1.0 C2D A:HEM201 4.3 12.5 1.0 C3D A:HEM201 4.3 14.2 1.0 C3C A:HEM201 4.3 11.5 1.0 C3A A:HEM201 4.3 13.1 1.0 C2B A:HEM201 4.3 9.8 1.0 C3B A:HEM201 4.3 9.3 1.0 C2C A:HEM201 4.3 10.5 1.0 CAG A:5JC202 4.4 17.6 0.3 CG2 A:VAL59 4.4 12.0 1.0 CAH A:5JC202 4.4 9.8 0.3 CL2 A:5JC202 4.4 13.0 0.3 CAI A:5JC202 4.5 10.5 0.3 CL1 A:5JC202 4.7 13.5 0.3 CE A:MET86 4.8 15.2 1.0 NE2 A:HIS55 4.9 8.0 0.4 CL2 A:5JC202 5.0 25.6 0.3

Iron binding site 2 out of 2 in the Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Dehaloperoxidase A in Complex with 2,4-Dichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:9.8 occ:1.00 FE B:HEM201 0.0 9.8 1.0 ND B:HEM201 1.9 10.0 1.0 NA B:HEM201 2.0 10.0 1.0 NC B:HEM201 2.1 9.8 1.0 NB B:HEM201 2.1 9.0 1.0 NE2 B:HIS89 2.1 9.9 1.0 O B:HOH313 2.2 13.2 0.6 C1D B:HEM201 3.0 10.0 1.0 C4D B:HEM201 3.0 10.6 1.0 C4A B:HEM201 3.0 9.3 1.0 C4C B:HEM201 3.0 9.7 1.0 C1A B:HEM201 3.0 9.6 1.0 C1B B:HEM201 3.0 9.0 1.0 C4B B:HEM201 3.1 9.0 1.0 C1C B:HEM201 3.1 9.3 1.0 CE1 B:HIS89 3.1 9.3 1.0 CD2 B:HIS89 3.2 11.1 1.0 CHD B:HEM201 3.4 9.7 1.0 CHB B:HEM201 3.4 9.7 1.0 CHC B:HEM201 3.4 8.8 1.0 CHA B:HEM201 3.5 9.8 1.0 CAF B:5JC202 4.1 11.6 0.4 C2D B:HEM201 4.2 12.9 1.0 ND1 B:HIS89 4.2 11.6 1.0 C3A B:HEM201 4.3 9.4 1.0 C3D B:HEM201 4.3 11.2 1.0 C2C B:HEM201 4.3 9.5 1.0 C3C B:HEM201 4.3 9.6 1.0 C2A B:HEM201 4.3 10.0 1.0 CG B:HIS89 4.3 10.4 1.0 C2B B:HEM201 4.3 8.7 1.0 C3B B:HEM201 4.3 8.9 1.0 CG2 B:VAL59 4.4 9.5 1.0 CL2 B:5JC202 4.7 19.4 0.4 CAH B:5JC202 4.8 13.6 0.4 CE B:MET86 4.8 12.3 1.0 CAI B:5JC202 4.8 14.1 0.4 CL1 B:5JC202 4.8 25.2 0.4 CE1 B:HIS55 5.0 9.6 0.6

M.S.Aktar, V.De Serrano, R.Ghiladi, S.Franzen. Comparative Study of the Binding and Activation of 2,4-Dichlorophenol By Dehaloperoxidase A and B. J.Inorg.Biochem. V. 247 12332 2023.
ISSN: ISSN 0162-0134
PubMed: 37480762
DOI: 10.1016/J.JINORGBIO.2023.112332