Iron in PDB 7sji: Crystal Structure of Dehaloperoxidase B in Complex with R-(+)-Limonene

The structure of Crystal Structure of Dehaloperoxidase B in Complex with R-(+)-Limonene, PDB code: 7sji 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)	33.90 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.775, 66.988, 67.759, 90, 90, 90
R / Rfree (%)	19.5 / 23.2

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

Iron binding site 1 out of 2 in the Crystal Structure of Dehaloperoxidase B in Complex with R-(+)-Limonene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Dehaloperoxidase B in Complex with R-(+)-Limonene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:48.9 occ:1.00 FE A:HEM201 0.0 48.9 1.0 ND A:HEM201 1.9 41.6 1.0 NA A:HEM201 2.0 45.2 1.0 NC A:HEM201 2.1 44.3 1.0 NB A:HEM201 2.1 50.0 1.0 NE2 A:HIS89 2.2 47.6 1.0 C1D A:HEM201 2.9 44.6 1.0 C4D A:HEM201 2.9 41.2 1.0 C1A A:HEM201 2.9 45.6 1.0 C4A A:HEM201 3.0 45.0 1.0 C4C A:HEM201 3.1 48.1 1.0 CE1 A:HIS89 3.1 44.3 1.0 C1B A:HEM201 3.1 44.9 1.0 C1C A:HEM201 3.1 47.5 1.0 C4B A:HEM201 3.1 50.8 1.0 CD2 A:HIS89 3.2 48.5 1.0 CHA A:HEM201 3.3 37.9 1.0 CHD A:HEM201 3.4 44.7 1.0 CHB A:HEM201 3.4 46.6 1.0 CHC A:HEM201 3.6 46.9 1.0 CG2 A:VAL59 4.0 37.9 1.0 CE1 A:HIS55 4.0 38.2 0.4 C4 A:9IR202 4.1 53.3 0.6 C2A A:HEM201 4.1 49.2 1.0 C2D A:HEM201 4.1 43.7 1.0 C3D A:HEM201 4.1 46.3 1.0 C3A A:HEM201 4.2 47.7 1.0 ND1 A:HIS89 4.2 45.8 1.0 C3C A:HEM201 4.3 46.8 1.0 CG A:HIS89 4.3 46.7 1.0 C2C A:HEM201 4.3 49.6 1.0 C2B A:HEM201 4.4 47.4 1.0 C5 A:9IR202 4.4 53.2 0.6 C3B A:HEM201 4.4 48.8 1.0 NE2 A:HIS55 4.6 35.8 0.4 C3 A:9IR202 4.7 50.3 0.6 CE A:MET86 4.7 43.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Dehaloperoxidase B in Complex with R-(+)-Limonene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Dehaloperoxidase B in Complex with R-(+)-Limonene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:42.9 occ:1.00 FE B:HEM201 0.0 42.9 1.0 ND B:HEM201 1.9 42.6 1.0 NA B:HEM201 2.0 39.2 1.0 NC B:HEM201 2.1 42.4 1.0 NB B:HEM201 2.1 43.3 1.0 NE2 B:HIS89 2.3 53.4 1.0 C1D B:HEM201 2.9 40.2 1.0 C4D B:HEM201 2.9 42.1 1.0 C1A B:HEM201 3.0 42.4 1.0 C4C B:HEM201 3.0 48.9 1.0 C4A B:HEM201 3.0 41.1 1.0 C1B B:HEM201 3.1 39.3 1.0 C4B B:HEM201 3.1 41.5 1.0 C1C B:HEM201 3.1 44.5 1.0 CD2 B:HIS89 3.3 48.8 1.0 CE1 B:HIS89 3.3 50.9 1.0 CHD B:HEM201 3.3 46.2 1.0 CHA B:HEM201 3.4 35.0 1.0 CHB B:HEM201 3.5 38.4 1.0 CHC B:HEM201 3.5 47.4 1.0 CG2 B:VAL59 4.1 37.5 1.0 C2D B:HEM201 4.2 47.9 1.0 C2A B:HEM201 4.2 40.1 1.0 C3D B:HEM201 4.2 48.9 1.0 C3A B:HEM201 4.2 40.7 1.0 C3C B:HEM201 4.3 48.8 1.0 C2C B:HEM201 4.3 47.2 1.0 C2B B:HEM201 4.3 39.1 1.0 C3B B:HEM201 4.4 42.5 1.0 ND1 B:HIS89 4.4 47.5 1.0 CE1 B:HIS55 4.4 37.2 0.5 CG B:HIS89 4.4 49.5 1.0 CG1 B:VAL59 4.8 32.6 1.0 NE2 B:HIS55 4.8 35.4 0.5 CE B:MET86 4.9 45.0 1.0 C5 B:9IR202 5.0 116.6 0.5 CB B:VAL59 5.0 33.9 1.0 C6 B:9IR202 5.0 114.5 0.5

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.