Iron in PDB 6ch5: Dehaloperoxidase B in Complex with Substrate 4-Nitroguaiacol

The structure of Dehaloperoxidase B in Complex with Substrate 4-Nitroguaiacol, PDB code: 6ch5 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)	44.36 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.649, 66.367, 68.218, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 20.6

The binding sites of Iron atom in the Dehaloperoxidase B in Complex with Substrate 4-Nitroguaiacol (pdb code 6ch5). 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 4-Nitroguaiacol, PDB code: 6ch5:
Jump to Iron binding site number: 1; 2;

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


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 4-Nitroguaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.0 occ:1.00 FE A:HEM201 0.0 11.0 1.0 ND A:HEM201 1.9 11.1 1.0 NA A:HEM201 2.0 10.7 1.0 NB A:HEM201 2.1 7.9 1.0 NC A:HEM201 2.1 9.8 1.0 O A:HOH365 2.1 14.4 1.0 NE2 A:HIS89 2.1 9.0 1.0 C4D A:HEM201 3.0 10.8 1.0 C1D A:HEM201 3.0 10.8 1.0 C1A A:HEM201 3.0 10.7 1.0 C1B A:HEM201 3.0 8.5 1.0 C4B A:HEM201 3.1 8.7 1.0 C4A A:HEM201 3.1 9.6 1.0 C4C A:HEM201 3.1 10.4 1.0 C1C A:HEM201 3.1 10.4 1.0 CE1 A:HIS89 3.1 11.1 1.0 CD2 A:HIS89 3.1 11.2 1.0 CHA A:HEM201 3.4 10.6 1.0 CHD A:HEM201 3.4 10.1 1.0 CHB A:HEM201 3.4 9.4 1.0 CHC A:HEM201 3.4 9.3 1.0 O4 A:F0M208 4.2 16.6 0.2 ND1 A:HIS89 4.2 11.4 1.0 C2A A:HEM201 4.2 10.9 1.0 C2D A:HEM201 4.3 13.2 1.0 C3D A:HEM201 4.3 12.9 1.0 C3A A:HEM201 4.3 10.7 1.0 CG A:HIS89 4.3 10.9 1.0 C2B A:HEM201 4.3 8.6 1.0 C3C A:HEM201 4.3 10.8 1.0 C3B A:HEM201 4.3 8.1 1.0 C2C A:HEM201 4.3 10.5 1.0 C1 A:F0M208 4.5 13.2 0.2 CG2 A:VAL59 4.6 8.7 1.0 C3 A:F0M208 4.6 14.7 0.2 O1 A:F0M208 4.7 10.0 0.5 O4 A:F0M208 4.7 8.1 0.5 CG1 A:VAL59 4.8 7.6 1.0 C4 A:F0M208 5.0 13.6 0.2

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


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 4-Nitroguaiacol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:36.1 occ:1.00 FE B:HEM201 0.0 36.1 1.0 ND B:HEM201 1.9 26.9 1.0 NA B:HEM201 2.0 29.7 1.0 NC B:HEM201 2.1 28.7 1.0 NB B:HEM201 2.1 34.3 1.0 NE2 B:HIS89 2.2 28.1 1.0 C1D B:HEM201 2.9 30.6 1.0 C4D B:HEM201 2.9 24.0 1.0 C1A B:HEM201 2.9 28.6 1.0 NE2 B:HIS55 3.0 11.3 0.4 C4A B:HEM201 3.0 26.5 1.0 C4C B:HEM201 3.0 32.1 1.0 CD2 B:HIS89 3.1 29.5 1.0 C4B B:HEM201 3.1 33.4 1.0 C1B B:HEM201 3.2 29.3 1.0 C1C B:HEM201 3.2 30.0 1.0 CE1 B:HIS89 3.3 30.4 1.0 CHA B:HEM201 3.3 25.3 1.0 CHD B:HEM201 3.4 30.7 1.0 CHB B:HEM201 3.5 33.0 1.0 CHC B:HEM201 3.6 30.4 1.0 CE1 B:HIS55 3.7 11.0 0.4 CD2 B:HIS55 4.1 11.6 0.4 C2D B:HEM201 4.1 31.6 1.0 C3D B:HEM201 4.1 32.8 1.0 C2A B:HEM201 4.1 35.9 1.0 C3A B:HEM201 4.2 33.8 1.0 CG2 B:VAL59 4.2 16.0 0.6 C3C B:HEM201 4.3 26.3 1.0 CG B:HIS89 4.3 28.9 1.0 C2C B:HEM201 4.3 28.0 1.0 ND1 B:HIS89 4.4 28.6 1.0 C2B B:HEM201 4.4 31.7 1.0 C3B B:HEM201 4.4 35.2 1.0 CE B:MET86 4.7 31.7 1.0 ND1 B:HIS55 4.9 9.9 0.4 CD1 B:LEU92 5.0 29.7 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