Iron in PDB 6ch6: Dehaloperoxidase B in Complex with Substrate 2,4-Dimethoxyphenol

The structure of Dehaloperoxidase B in Complex with Substrate 2,4-Dimethoxyphenol, PDB code: 6ch6 was solved by V.S.De Serrano, 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)	37.23 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.795, 66.352, 68.287, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 22.7

The binding sites of Iron atom in the Dehaloperoxidase B in Complex with Substrate 2,4-Dimethoxyphenol (pdb code 6ch6). 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 Substrate 2,4-Dimethoxyphenol, PDB code: 6ch6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with Substrate 2,4-Dimethoxyphenol


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 Substrate 2,4-Dimethoxyphenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:13.8 occ:1.00 FE A:HEM201 0.0 13.8 1.0 ND A:HEM201 2.0 15.1 1.0 NA A:HEM201 2.0 14.8 1.0 NC A:HEM201 2.1 14.7 1.0 NB A:HEM201 2.1 13.7 1.0 NE2 A:HIS89 2.1 7.8 0.6 NE2 A:HIS89 2.2 10.0 0.4 O A:HOH366 2.2 14.3 0.9 C1D A:HEM201 3.0 16.0 1.0 C4D A:HEM201 3.0 17.4 1.0 C1A A:HEM201 3.0 16.9 1.0 C1B A:HEM201 3.1 13.3 1.0 C4B A:HEM201 3.1 12.8 1.0 C4C A:HEM201 3.1 16.4 1.0 CD2 A:HIS89 3.1 8.5 0.6 C4A A:HEM201 3.1 15.2 1.0 C1C A:HEM201 3.1 15.3 1.0 CD2 A:HIS89 3.1 11.6 0.4 CE1 A:HIS89 3.1 8.4 0.6 CE1 A:HIS89 3.2 11.4 0.4 CHD A:HEM201 3.4 16.1 1.0 CHA A:HEM201 3.4 17.9 1.0 CHB A:HEM201 3.5 14.2 1.0 CHC A:HEM201 3.5 13.6 1.0 ND1 A:HIS89 4.2 8.7 0.6 CG A:HIS89 4.2 8.8 0.6 C2D A:HEM201 4.2 19.2 1.0 C2A A:HEM201 4.3 16.3 1.0 C3D A:HEM201 4.3 18.1 1.0 C3C A:HEM201 4.3 16.2 1.0 CG A:HIS89 4.3 11.3 0.4 C3A A:HEM201 4.3 16.2 1.0 C2B A:HEM201 4.3 13.7 1.0 ND1 A:HIS89 4.3 11.2 0.4 C2C A:HEM201 4.3 15.0 1.0 C3B A:HEM201 4.3 13.5 1.0 O2 A:F0J205 4.6 15.9 0.8 CG2 A:VAL59 4.7 9.7 1.0 O3 A:F0J205 4.7 12.1 0.7 CG1 A:VAL59 4.8 8.7 1.0 CE A:MET86 5.0 15.1 1.0

Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with Substrate 2,4-Dimethoxyphenol


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 Substrate 2,4-Dimethoxyphenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:25.2 occ:1.00 FE B:HEM201 0.0 25.2 1.0 ND B:HEM201 1.9 27.1 1.0 NA B:HEM201 2.0 25.6 1.0 NB B:HEM201 2.1 23.3 1.0 NC B:HEM201 2.1 28.0 1.0 NE2 B:HIS89 2.2 23.3 1.0 NE2 B:HIS55 2.2 11.2 0.7 C4D B:HEM201 2.9 29.3 1.0 C1D B:HEM201 2.9 31.3 1.0 C1A B:HEM201 3.0 30.3 1.0 C4C B:HEM201 3.1 30.1 1.0 C1B B:HEM201 3.1 28.1 1.0 C4A B:HEM201 3.1 28.1 1.0 C4B B:HEM201 3.1 26.3 1.0 C1C B:HEM201 3.1 29.2 1.0 CD2 B:HIS89 3.1 23.3 1.0 CE1 B:HIS55 3.1 10.9 0.7 CD2 B:HIS55 3.2 12.3 0.7 CE1 B:HIS89 3.2 26.8 1.0 CHA B:HEM201 3.3 32.9 1.0 CHD B:HEM201 3.4 30.1 1.0 CHB B:HEM201 3.5 23.5 1.0 CHC B:HEM201 3.5 31.5 1.0 C2D B:HEM201 4.1 34.2 1.0 C3D B:HEM201 4.1 33.9 1.0 C2A B:HEM201 4.2 34.4 1.0 ND1 B:HIS55 4.3 10.0 0.7 C3A B:HEM201 4.3 30.1 1.0 ND1 B:HIS89 4.3 25.2 1.0 CG B:HIS89 4.3 24.4 1.0 CG B:HIS55 4.3 11.3 0.7 C3C B:HEM201 4.3 31.7 1.0 C2B B:HEM201 4.3 26.4 1.0 C2C B:HEM201 4.3 30.2 1.0 C3B B:HEM201 4.4 30.9 1.0 CG2 B:VAL59 4.5 12.4 1.0 CE B:MET86 4.6 26.6 0.6

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