Iron in PDB 6co5: Dehaloperoxidase B in Complex with 6-Br-Ortho-Guaiacol

The structure of Dehaloperoxidase B in Complex with 6-Br-Ortho-Guaiacol, PDB code: 6co5 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)	30.38 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.521, 66.142, 68.394, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20.9

The structure of Dehaloperoxidase B in Complex with 6-Br-Ortho-Guaiacol also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Iron atom in the Dehaloperoxidase B in Complex with 6-Br-Ortho-Guaiacol (pdb code 6co5). 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 6-Br-Ortho-Guaiacol, PDB code: 6co5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with 6-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 6-Br-Ortho-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.8 occ:0.92 FE A:HEM201 0.0 11.8 0.9 NC A:HEM201 2.0 10.0 0.9 ND A:HEM201 2.0 8.5 0.9 NA A:HEM201 2.1 12.3 0.9 NB A:HEM201 2.1 7.1 0.9 NE2 A:HIS89 2.3 13.3 1.0 O A:HOH323 2.3 11.6 0.3 C4C A:HEM201 3.0 10.5 0.9 C1D A:HEM201 3.0 11.8 0.9 C4A A:HEM201 3.1 8.7 0.9 C1B A:HEM201 3.1 10.2 0.9 C1C A:HEM201 3.1 10.0 0.9 C4D A:HEM201 3.1 12.6 0.9 C1A A:HEM201 3.1 12.0 0.9 C4B A:HEM201 3.1 8.9 0.9 CD2 A:HIS89 3.2 13.6 1.0 CE1 A:HIS89 3.3 14.1 1.0 CHD A:HEM201 3.4 8.9 0.9 CHB A:HEM201 3.4 8.5 0.9 CHA A:HEM201 3.5 11.1 0.9 CHC A:HEM201 3.5 11.4 0.9 C08 A:F81203 4.1 13.0 0.5 C2D A:HEM201 4.3 12.9 0.9 C07 A:F81203 4.3 13.6 0.5 C3C A:HEM201 4.3 8.9 0.9 C3D A:HEM201 4.3 14.1 0.9 C2C A:HEM201 4.3 7.8 0.9 C3A A:HEM201 4.3 14.7 0.9 C2A A:HEM201 4.3 14.0 0.9 C2B A:HEM201 4.3 6.8 0.9 C3B A:HEM201 4.3 9.2 0.9 CG A:HIS89 4.4 15.3 1.0 ND1 A:HIS89 4.4 12.6 1.0 CG2 A:VAL59 4.5 10.2 1.0 CG1 A:VAL59 4.9 10.5 1.0 C09 A:F81203 4.9 17.2 0.5 CE A:MET86 5.0 13.9 1.0

Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with 6-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 6-Br-Ortho-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:16.4 occ:1.00 FE B:HEM201 0.0 16.4 1.0 NB B:HEM201 2.0 10.5 1.0 NA B:HEM201 2.0 17.8 1.0 ND B:HEM201 2.0 19.1 1.0 NC B:HEM201 2.1 13.8 1.0 NE2 B:HIS55 2.2 11.2 1.0 NE2 B:HIS89 2.3 21.2 1.0 C4A B:HEM201 3.0 14.2 1.0 C1B B:HEM201 3.0 15.3 1.0 C4D B:HEM201 3.0 18.8 1.0 C1D B:HEM201 3.1 12.8 1.0 C1A B:HEM201 3.1 14.9 1.0 C4B B:HEM201 3.1 16.4 1.0 C4C B:HEM201 3.1 19.0 1.0 C1C B:HEM201 3.1 14.0 1.0 CD2 B:HIS55 3.1 12.8 1.0 CD2 B:HIS89 3.2 19.4 1.0 CE1 B:HIS55 3.2 17.9 1.0 CE1 B:HIS89 3.3 25.9 1.0 CHB B:HEM201 3.4 12.3 1.0 CHA B:HEM201 3.4 15.9 1.0 CHD B:HEM201 3.4 21.5 1.0 CHC B:HEM201 3.5 19.0 1.0 C3A B:HEM201 4.2 18.9 1.0 C2B B:HEM201 4.2 17.0 1.0 C3D B:HEM201 4.3 16.6 1.0 C2D B:HEM201 4.3 17.7 1.0 C2A B:HEM201 4.3 24.7 1.0 C3B B:HEM201 4.3 15.5 1.0 CG B:HIS55 4.3 15.1 1.0 ND1 B:HIS55 4.3 11.2 1.0 C3C B:HEM201 4.3 17.6 1.0 C2C B:HEM201 4.3 21.1 1.0 CG B:HIS89 4.4 14.9 1.0 ND1 B:HIS89 4.4 21.7 1.0 CG2 B:VAL59 4.5 12.9 1.0 CE B:MET86 4.7 34.5 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