Iron in PDB 6cre: Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol

The structure of Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol, PDB code: 6cre was solved by L.M.Carey, R.A.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.75 / 1.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.222, 66.188, 68.200, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 21.2

The structure of Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Iron atom in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol (pdb code 6cre). 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 5-Br-Ortho-Guaiacol, PDB code: 6cre:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol


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 5-Br-Ortho-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:17.1 occ:1.00 FE A:HEM201 0.0 17.1 1.0 NC A:HEM201 2.0 19.4 1.0 ND A:HEM201 2.0 9.0 0.7 NA A:HEM201 2.1 13.4 0.8 NB A:HEM201 2.1 10.2 1.0 NE2 A:HIS89 2.2 14.7 1.0 O A:HOH305 2.5 20.5 0.6 C1D A:HEM201 3.0 14.8 0.9 C4C A:HEM201 3.1 12.0 0.7 C4A A:HEM201 3.1 7.7 0.8 C4D A:HEM201 3.1 22.4 1.0 C1A A:HEM201 3.1 14.8 0.8 C1B A:HEM201 3.1 12.3 1.0 C1C A:HEM201 3.1 8.6 0.6 C4B A:HEM201 3.1 11.6 0.8 CD2 A:HIS89 3.1 19.0 0.7 CE1 A:HIS89 3.3 9.9 0.5 CHD A:HEM201 3.4 14.7 1.0 CHB A:HEM201 3.4 10.4 1.0 CHA A:HEM201 3.4 16.1 1.0 CHC A:HEM201 3.5 11.6 0.9 C05 A:F9G203 4.1 9.3 0.3 C2D A:HEM201 4.3 19.4 1.0 C3D A:HEM201 4.3 20.4 1.0 C3A A:HEM201 4.3 15.9 1.0 C2A A:HEM201 4.3 17.0 1.0 C3C A:HEM201 4.3 13.8 1.0 C2C A:HEM201 4.3 15.7 1.0 CG A:HIS89 4.3 14.7 0.8 C2B A:HEM201 4.3 12.8 1.0 C06 A:F9G203 4.3 13.7 0.3 C3B A:HEM201 4.3 8.4 0.8 ND1 A:HIS89 4.3 12.3 0.8 CG2 A:VAL59 4.5 11.0 1.0 O08 A:F9G203 4.7 16.6 0.3 CE A:MET86 4.7 16.0 1.0 O10 A:F9G203 4.8 13.6 0.3 CG1 A:VAL59 4.8 10.2 1.0 C03 A:F9G203 4.9 12.1 0.3

Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol


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 5-Br-Ortho-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:21.5 occ:1.00 FE B:HEM201 0.0 21.5 1.0 NA B:HEM201 2.0 14.6 0.8 ND B:HEM201 2.0 21.5 1.0 NB B:HEM201 2.0 15.4 1.0 NC B:HEM201 2.1 14.4 0.8 NE2 B:HIS55 2.2 10.8 0.7 NE2 B:HIS89 2.3 22.7 1.0 C1A B:HEM201 3.0 17.2 1.0 C4D B:HEM201 3.0 21.7 1.0 C4A B:HEM201 3.0 15.1 1.0 C1D B:HEM201 3.0 16.8 1.0 C1B B:HEM201 3.1 20.1 0.9 C4C B:HEM201 3.1 22.2 1.0 C4B B:HEM201 3.1 18.0 0.8 C1C B:HEM201 3.1 18.4 1.0 CD2 B:HIS89 3.1 29.2 0.9 CE1 B:HIS55 3.2 13.5 0.8 CD2 B:HIS55 3.2 17.4 1.0 CHA B:HEM201 3.3 18.9 1.0 CE1 B:HIS89 3.4 16.5 0.6 CHB B:HEM201 3.4 13.2 1.0 CHD B:HEM201 3.5 17.1 0.8 CHC B:HEM201 3.5 18.1 0.7 C2A B:HEM201 4.2 17.0 0.8 C3A B:HEM201 4.2 18.3 1.0 C3D B:HEM201 4.2 21.8 1.0 C2D B:HEM201 4.2 18.9 0.8 ND1 B:HIS55 4.3 10.9 0.9 C2B B:HEM201 4.3 15.2 0.7 C3B B:HEM201 4.3 18.1 0.9 C3C B:HEM201 4.3 17.4 0.9 C2C B:HEM201 4.3 18.7 0.5 CG B:HIS89 4.3 19.4 0.5 CG B:HIS55 4.4 12.6 1.0 ND1 B:HIS89 4.4 22.6 0.7 CG2 B:VAL59 4.5 17.8 1.0 CE B:MET86 4.7 21.2 0.6 CD1 B:LEU92 5.0 28.5 1.0

A.H.Mcguire, L.M.Carey, V.De Serrano, S.Dali, R.A.Ghiladi. Peroxidase Versus Peroxygenase Activity: Substrate Substituent Effects As Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase. Biochemistry V. 57 4455 2018.
ISSN: ISSN 1520-4995
PubMed: 29949340
DOI: 10.1021/ACS.BIOCHEM.8B00540