Iron in PDB 6cke: Dehaloperoxidase B in Complex with 4-Br-Guaiacol

The structure of Dehaloperoxidase B in Complex with 4-Br-Guaiacol, PDB code: 6cke 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)	29.00 / 1.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.399, 66.454, 68.207, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 19.3

The structure of Dehaloperoxidase B in Complex with 4-Br-Guaiacol also contains other interesting chemical elements:

Bromine

(Br)

1 atom

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

Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with 4-Br-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 4-Br-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:10.9 occ:1.00 FE A:HEM201 0.0 10.9 1.0 ND A:HEM201 2.0 11.1 1.0 NB A:HEM201 2.0 9.3 1.0 NA A:HEM201 2.0 11.5 1.0 NC A:HEM201 2.0 11.7 1.0 NE2 A:HIS89 2.2 11.4 1.0 O A:HOH380 2.2 13.8 1.0 C1D A:HEM201 3.0 10.6 1.0 C4D A:HEM201 3.0 12.6 1.0 C1A A:HEM201 3.0 12.1 1.0 C4B A:HEM201 3.0 9.8 1.0 C1B A:HEM201 3.1 9.5 1.0 C4A A:HEM201 3.1 9.2 1.0 C4C A:HEM201 3.1 9.4 1.0 C1C A:HEM201 3.1 9.9 1.0 CE1 A:HIS89 3.1 11.1 1.0 CD2 A:HIS89 3.1 12.8 1.0 CHA A:HEM201 3.4 13.0 1.0 CHD A:HEM201 3.4 10.8 1.0 CHB A:HEM201 3.4 10.5 1.0 CHC A:HEM201 3.4 9.8 1.0 ND1 A:HIS89 4.2 12.3 1.0 C2D A:HEM201 4.2 13.2 1.0 C3D A:HEM201 4.3 13.5 1.0 CG A:HIS89 4.3 12.6 1.0 C3B A:HEM201 4.3 8.7 1.0 C2A A:HEM201 4.3 11.7 1.0 C2B A:HEM201 4.3 8.9 1.0 C3A A:HEM201 4.3 12.6 1.0 C3C A:HEM201 4.3 12.0 1.0 C2C A:HEM201 4.3 9.4 1.0 O7 A:3Z7202 4.6 17.7 0.9 CG2 A:VAL59 4.7 9.8 1.0 CG1 A:VAL59 4.8 10.1 1.0 CE A:MET86 4.8 15.1 1.0 O9 A:3Z7202 4.8 10.6 0.9

Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with 4-Br-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 4-Br-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:24.6 occ:1.00 FE B:HEM201 0.0 24.6 1.0 ND B:HEM201 2.0 25.8 1.0 NA B:HEM201 2.0 23.3 1.0 NB B:HEM201 2.0 18.5 1.0 NC B:HEM201 2.1 27.7 1.0 NE2 B:HIS55 2.3 26.0 1.0 NE2 B:HIS89 2.5 38.1 1.0 C4D B:HEM201 3.0 31.4 1.0 C1D B:HEM201 3.0 23.8 1.0 C1A B:HEM201 3.0 29.7 1.0 C1B B:HEM201 3.0 25.0 1.0 C4A B:HEM201 3.0 17.5 1.0 C4B B:HEM201 3.1 31.7 1.0 C4C B:HEM201 3.1 26.6 1.0 C1C B:HEM201 3.1 26.9 1.0 CE1 B:HIS55 3.3 24.9 1.0 CD2 B:HIS89 3.3 38.4 1.0 CD2 B:HIS55 3.3 23.9 1.0 CHA B:HEM201 3.4 34.0 1.0 CHB B:HEM201 3.4 19.0 1.0 CHD B:HEM201 3.4 22.9 1.0 CHC B:HEM201 3.5 36.5 1.0 CE1 B:HIS89 3.5 35.1 1.0 CG2 B:VAL59 4.2 26.1 1.0 C3D B:HEM201 4.2 30.5 1.0 C2D B:HEM201 4.2 31.7 1.0 C3A B:HEM201 4.3 23.2 1.0 C2A B:HEM201 4.3 34.9 1.0 C2B B:HEM201 4.3 23.4 1.0 C3B B:HEM201 4.3 27.7 1.0 C2C B:HEM201 4.3 36.7 1.0 C3C B:HEM201 4.3 30.8 1.0 ND1 B:HIS55 4.4 17.9 1.0 CG B:HIS55 4.5 17.2 1.0 CG B:HIS89 4.5 43.8 1.0 ND1 B:HIS89 4.6 38.9 1.0 CE B:MET86 5.0 35.0 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