Iron in PDB 7sjg: Structure of Dehaloperoxidase B in Complex with Thymoquinone

The structure of Structure of Dehaloperoxidase B in Complex with Thymoquinone, PDB code: 7sjg 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)	44.20 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.358, 67.565, 67.825, 90, 90, 90
R / Rfree (%)	14.2 / 19.5

The binding sites of Iron atom in the Structure of Dehaloperoxidase B in Complex with Thymoquinone (pdb code 7sjg). 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 Thymoquinone, PDB code: 7sjg:
Jump to Iron binding site number: 1; 2;

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


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 Thymoquinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:21.8 occ:1.00 FE A:HEM201 0.0 21.8 1.0 NA A:HEM201 1.9 20.0 1.0 ND A:HEM201 2.0 20.9 1.0 NB A:HEM201 2.1 21.2 1.0 NC A:HEM201 2.1 21.1 1.0 NE2 A:HIS89 2.1 20.1 1.0 C1A A:HEM201 2.9 20.9 1.0 C4A A:HEM201 3.0 17.9 1.0 C1D A:HEM201 3.0 25.5 1.0 C4D A:HEM201 3.1 17.7 1.0 CE1 A:HIS89 3.1 24.8 1.0 C4B A:HEM201 3.1 20.9 1.0 C4C A:HEM201 3.1 24.8 1.0 C1B A:HEM201 3.1 16.7 1.0 C1C A:HEM201 3.1 21.9 1.0 CD2 A:HIS89 3.2 22.9 1.0 CHB A:HEM201 3.4 18.9 1.0 CHA A:HEM201 3.4 21.1 1.0 CHD A:HEM201 3.4 25.6 1.0 CHC A:HEM201 3.5 22.5 1.0 O A:9J9205 4.1 31.6 0.5 C2A A:HEM201 4.1 21.3 1.0 C3A A:HEM201 4.1 20.3 1.0 CG2 A:VAL59 4.2 23.4 1.0 ND1 A:HIS89 4.2 18.5 1.0 C2D A:HEM201 4.3 26.5 1.0 CG A:HIS89 4.3 22.6 1.0 C3C A:HEM201 4.3 26.6 1.0 C3D A:HEM201 4.3 24.8 1.0 C2C A:HEM201 4.3 23.2 1.0 C2 A:9J9205 4.3 27.2 0.5 C2B A:HEM201 4.3 20.0 1.0 C3B A:HEM201 4.4 20.4 1.0 C3 A:9J9205 4.5 26.5 0.5 CE A:MET86 4.8 28.9 1.0 NE2 A:HIS55 5.0 33.3 0.5 CG1 A:VAL59 5.0 17.9 1.0

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


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 Thymoquinone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:28.3 occ:1.00 FE B:HEM201 0.0 28.3 1.0 ND B:HEM201 1.9 26.9 1.0 NA B:HEM201 2.0 22.1 1.0 NC B:HEM201 2.0 31.0 1.0 NB B:HEM201 2.1 32.4 1.0 NE2 B:HIS89 2.3 34.2 1.0 C1D B:HEM201 2.9 26.9 1.0 C4C B:HEM201 2.9 34.6 1.0 C4A B:HEM201 3.0 31.0 1.0 C1B B:HEM201 3.0 20.5 1.0 C1C B:HEM201 3.1 34.8 1.0 C4D B:HEM201 3.1 142.4 1.0 CD2 B:HIS89 3.1 48.1 1.0 C1A B:HEM201 3.1 21.9 1.0 C4B B:HEM201 3.3 58.1 1.0 CHD B:HEM201 3.3 29.0 1.0 CE1 B:HIS89 3.4 60.5 1.0 CHB B:HEM201 3.4 30.2 1.0 CHC B:HEM201 3.6 36.8 1.0 CHA B:HEM201 3.8 5.2 1.0 OE1 B:GLN88 3.8 305.8 0.6 NE2 B:GLN88 3.8 79.6 0.6 CG2 B:VAL59 4.1 19.7 1.0 C3C B:HEM201 4.2 32.7 1.0 C2D B:HEM201 4.2 35.5 1.0 C2C B:HEM201 4.2 35.0 1.0 CD B:GLN88 4.2 166.3 0.6 C2A B:HEM201 4.3 21.9 1.0 C3A B:HEM201 4.3 31.3 1.0 CG B:HIS89 4.3 44.2 1.0 C3D B:HEM201 4.4 53.4 1.0 C2B B:HEM201 4.4 33.1 1.0 ND1 B:HIS89 4.4 46.0 1.0 CE1 B:HIS55 4.4 36.9 0.7 C2 B:9J9205 4.5 18.9 0.3 NE2 B:HIS55 4.5 47.3 0.7 NE2 B:GLN88 4.6 277.9 0.4 C3B B:HEM201 4.6 96.8 1.0 CD1 B:LEU92 4.7 65.1 1.0 C B:9J9205 4.7 13.8 0.3 CG1 B:VAL59 4.8 18.1 1.0 CB B:VAL59 5.0 16.5 1.0

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.