Iron in PDB 7sjf: Structure of Dehaloperoxidase B in Complex with Thymol

The structure of Structure of Dehaloperoxidase B in Complex with Thymol, PDB code: 7sjf was solved by R.A.Ghiladi, V.S.De Serrano, T.Malewschik, D.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.34 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.316, 66.898, 67.615, 90, 90, 90
R / Rfree (%)	20.7 / 29.1

The binding sites of Iron atom in the Structure of Dehaloperoxidase B in Complex with Thymol (pdb code 7sjf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Dehaloperoxidase B in Complex with Thymol, PDB code: 7sjf:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Dehaloperoxidase B in Complex with Thymol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Dehaloperoxidase B in Complex with Thymol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:47.0 occ:1.00 FE A:HEM201 0.0 47.0 1.0 ND A:HEM201 1.9 43.8 1.0 NA A:HEM201 2.0 45.8 1.0 NC A:HEM201 2.1 39.5 1.0 NE2 A:HIS89 2.1 45.0 1.0 NB A:HEM201 2.1 44.1 1.0 C1D A:HEM201 2.9 42.4 1.0 C4D A:HEM201 2.9 43.1 1.0 CE1 A:HIS89 2.9 45.1 1.0 C1A A:HEM201 3.0 46.6 1.0 C4C A:HEM201 3.0 43.8 1.0 C4A A:HEM201 3.0 47.2 1.0 C4B A:HEM201 3.1 46.5 1.0 C1C A:HEM201 3.1 40.7 1.0 C1B A:HEM201 3.1 47.0 1.0 C7 A:IPB203 3.2 69.6 1.0 CD2 A:HIS89 3.3 45.7 1.0 CHD A:HEM201 3.3 43.6 1.0 CHA A:HEM201 3.3 43.3 1.0 CHB A:HEM201 3.5 49.4 1.0 CHC A:HEM201 3.5 42.5 1.0 ND1 A:HIS89 4.1 43.1 1.0 CG2 A:VAL59 4.2 29.4 1.0 C2A A:HEM201 4.2 45.1 1.0 C2D A:HEM201 4.2 41.8 1.0 C3D A:HEM201 4.2 44.0 1.0 C3A A:HEM201 4.2 46.5 1.0 C3C A:HEM201 4.3 44.5 1.0 C2C A:HEM201 4.3 40.8 1.0 CG A:HIS89 4.3 45.4 1.0 C2B A:HEM201 4.3 45.8 1.0 C3B A:HEM201 4.4 46.5 1.0 C1 A:IPB203 4.4 66.3 1.0 CE A:MET86 4.7 38.7 1.0 C6 A:IPB203 4.9 69.8 1.0

Iron binding site 2 out of 2 in the Structure of Dehaloperoxidase B in Complex with Thymol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Dehaloperoxidase B in Complex with Thymol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:38.9 occ:1.00 FE B:HEM201 0.0 38.9 1.0 ND B:HEM201 1.9 38.3 1.0 NA B:HEM201 2.0 34.4 1.0 NC B:HEM201 2.1 41.3 1.0 NB B:HEM201 2.1 43.6 1.0 NE2 B:HIS89 2.2 43.6 1.0 C7 B:IPB202 2.5 34.8 0.3 C1D B:HEM201 2.9 39.8 1.0 C4D B:HEM201 2.9 40.7 1.0 C1A B:HEM201 3.0 36.4 1.0 C4A B:HEM201 3.0 36.6 1.0 C4C B:HEM201 3.0 41.2 1.0 C1B B:HEM201 3.1 39.5 1.0 CD2 B:HIS89 3.1 45.2 1.0 C4B B:HEM201 3.1 40.7 1.0 CE1 B:HIS89 3.1 41.7 1.0 C1C B:HEM201 3.1 39.7 1.0 CHD B:HEM201 3.4 40.9 1.0 CHA B:HEM201 3.4 34.4 1.0 CHB B:HEM201 3.4 38.8 1.0 CHC B:HEM201 3.5 41.5 1.0 C1 B:IPB202 4.0 36.0 0.3 C2D B:HEM201 4.1 40.7 1.0 C3D B:HEM201 4.2 41.3 1.0 ND1 B:HIS89 4.2 41.8 1.0 CG B:HIS89 4.2 41.3 1.0 C3A B:HEM201 4.2 32.6 1.0 C2A B:HEM201 4.2 32.8 1.0 C3C B:HEM201 4.3 43.5 1.0 C2B B:HEM201 4.3 39.1 1.0 C2C B:HEM201 4.3 41.7 1.0 C3B B:HEM201 4.3 41.9 1.0 CG2 B:VAL59 4.4 33.8 1.0 CE B:MET86 4.7 37.7 1.0 C2 B:IPB202 4.8 36.0 0.3 C9 B:IPB202 4.8 70.1 0.5 C6 B:IPB202 4.9 36.0 0.3 NE2 B:HIS55 5.0 33.3 0.2

T.Malewschick, D.Yun, V.De Serrano, R.A.Ghiladi. The Multifunctional Globin Dehaloperoxidase As A Biocatalyst in the Oxidation of Monoterpenes To Be Published.