Iron in PDB 7sjh: Crystal Structure of Dehaloperoxidase B in Complex with S-(-)-Limonene

The structure of Crystal Structure of Dehaloperoxidase B in Complex with S-(-)-Limonene, PDB code: 7sjh 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)	37.38 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.839, 67.375, 67.857, 90, 90, 90
R / Rfree (%)	18.5 / 22.3

The binding sites of Iron atom in the Crystal Structure of Dehaloperoxidase B in Complex with S-(-)-Limonene (pdb code 7sjh). 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 S-(-)-Limonene, PDB code: 7sjh:
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 S-(-)-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 S-(-)-Limonene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:46.6 occ:1.00 FE A:HEM201 0.0 46.6 1.0 ND A:HEM201 1.9 38.0 1.0 NA A:HEM201 2.0 41.0 1.0 NC A:HEM201 2.1 41.5 1.0 NB A:HEM201 2.1 41.7 1.0 NE2 A:HIS89 2.3 45.8 1.0 O A:HOH306 2.8 50.4 1.0 C1D A:HEM201 2.9 42.6 1.0 C4D A:HEM201 2.9 38.9 1.0 C1A A:HEM201 2.9 38.9 1.0 C4A A:HEM201 3.0 38.4 1.0 C4C A:HEM201 3.0 45.5 1.0 C1B A:HEM201 3.1 38.5 1.0 C1C A:HEM201 3.1 45.8 1.0 C4B A:HEM201 3.1 42.7 1.0 CE1 A:HIS89 3.1 45.4 1.0 CD2 A:HIS89 3.3 45.4 1.0 CHA A:HEM201 3.4 35.9 1.0 CHB A:HEM201 3.4 41.0 1.0 CHD A:HEM201 3.4 42.7 1.0 CHC A:HEM201 3.5 44.1 1.0 CG2 A:VAL59 4.0 37.1 1.0 C7 A:9IU202 4.0 53.1 0.7 CE1 A:HIS55 4.1 31.8 0.3 C2A A:HEM201 4.1 41.9 1.0 C2D A:HEM201 4.2 41.9 1.0 C3A A:HEM201 4.2 39.4 1.0 C3D A:HEM201 4.2 41.7 1.0 C8 A:9IU202 4.3 57.2 0.7 C3C A:HEM201 4.3 48.2 1.0 ND1 A:HIS89 4.3 44.1 1.0 C2C A:HEM201 4.3 46.4 1.0 C2B A:HEM201 4.3 42.8 1.0 CG A:HIS89 4.4 44.7 1.0 C3B A:HEM201 4.4 43.9 1.0 C6 A:9IU202 4.6 51.5 0.7 NE2 A:HIS55 4.8 33.4 0.3 CE A:MET86 4.8 42.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Dehaloperoxidase B in Complex with S-(-)-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 S-(-)-Limonene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:42.2 occ:1.00 FE B:HEM201 0.0 42.2 1.0 ND B:HEM201 1.9 38.6 1.0 NA B:HEM201 2.0 38.0 1.0 NC B:HEM201 2.1 40.5 1.0 NB B:HEM201 2.1 40.6 1.0 NE2 B:HIS89 2.3 46.9 1.0 O B:HOH324 2.6 30.3 0.5 C1D B:HEM201 2.9 39.9 1.0 C4D B:HEM201 3.0 42.8 1.0 C4C B:HEM201 3.0 48.8 1.0 C4A B:HEM201 3.0 36.3 1.0 C1A B:HEM201 3.0 41.0 1.0 C1B B:HEM201 3.0 37.5 1.0 C4B B:HEM201 3.1 42.6 1.0 C1C B:HEM201 3.1 44.9 1.0 CE1 B:HIS89 3.2 48.8 1.0 CD2 B:HIS89 3.3 44.7 1.0 CHD B:HEM201 3.3 43.7 1.0 CHB B:HEM201 3.4 35.4 1.0 CHA B:HEM201 3.5 36.2 1.0 CHC B:HEM201 3.5 46.6 1.0 CG2 B:VAL59 3.9 33.4 1.0 C2D B:HEM201 4.2 46.7 1.0 C2A B:HEM201 4.2 38.5 1.0 C3D B:HEM201 4.2 43.9 1.0 C3A B:HEM201 4.2 37.8 1.0 C3C B:HEM201 4.3 49.7 1.0 C2B B:HEM201 4.3 38.9 1.0 C2C B:HEM201 4.3 45.8 1.0 ND1 B:HIS89 4.3 46.0 1.0 C8 B:9IU202 4.3 75.1 0.6 C3B B:HEM201 4.4 41.8 1.0 CG B:HIS89 4.4 47.7 1.0 CE1 B:HIS55 4.5 32.2 0.5 CG1 B:VAL59 4.7 29.0 1.0 C7 B:9IU202 4.9 73.8 0.6 CB B:VAL59 4.9 30.1 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.