Iron in PDB 7sjd: Crystal Structure of Dehaloperoxidase B in Complex with Terpinolene

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

Resolution Low / High (Å)	37.38 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.711, 67.574, 67.856, 90, 90, 90
R / Rfree (%)	18.6 / 22.5

The binding sites of Iron atom in the Crystal Structure of Dehaloperoxidase B in Complex with Terpinolene (pdb code 7sjd). 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 Terpinolene, PDB code: 7sjd:
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 Terpinolene


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 Terpinolene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:37.6 occ:1.00 FE A:HEM201 0.0 37.6 1.0 ND A:HEM201 1.9 33.1 1.0 NA A:HEM201 2.0 34.8 1.0 NC A:HEM201 2.1 34.9 1.0 NB A:HEM201 2.1 33.9 1.0 NE2 A:HIS89 2.3 37.2 1.0 C4D A:HEM201 2.9 36.8 1.0 C1D A:HEM201 2.9 34.3 1.0 C1A A:HEM201 3.0 34.4 1.0 C4A A:HEM201 3.0 32.9 1.0 C1B A:HEM201 3.0 32.1 1.0 C4C A:HEM201 3.1 38.7 1.0 C4B A:HEM201 3.1 33.7 1.0 C1C A:HEM201 3.1 35.6 1.0 CE1 A:HIS89 3.2 39.2 1.0 CD2 A:HIS89 3.2 40.0 1.0 CHA A:HEM201 3.3 34.6 1.0 CHD A:HEM201 3.4 36.2 1.0 CHB A:HEM201 3.4 32.8 1.0 CHC A:HEM201 3.5 34.1 1.0 C A:9LR203 4.0 65.7 0.8 CG2 A:VAL59 4.1 30.6 1.0 C2A A:HEM201 4.2 35.1 1.0 C3A A:HEM201 4.2 32.7 1.0 C2 A:9LR203 4.2 63.9 0.8 C2D A:HEM201 4.2 36.2 1.0 C3D A:HEM201 4.2 39.3 1.0 C3C A:HEM201 4.3 37.0 1.0 C2C A:HEM201 4.3 37.3 1.0 C2B A:HEM201 4.3 31.5 1.0 ND1 A:HIS89 4.3 40.0 1.0 C3B A:HEM201 4.3 32.9 1.0 CG A:HIS89 4.3 39.0 1.0 C1 A:9LR203 4.7 63.5 0.8 CE A:MET86 4.8 40.0 1.0 CG1 A:VAL59 4.9 29.2 1.0

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


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 Terpinolene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:35.2 occ:1.00 FE B:HEM201 0.0 35.2 1.0 ND B:HEM201 1.9 34.9 1.0 NA B:HEM201 2.0 32.2 1.0 NC B:HEM201 2.1 36.2 1.0 NB B:HEM201 2.1 35.8 1.0 NE2 B:HIS89 2.2 35.8 1.0 C1D B:HEM201 2.9 34.4 1.0 C4D B:HEM201 3.0 35.5 1.0 C1A B:HEM201 3.0 34.3 1.0 C4A B:HEM201 3.0 30.5 1.0 C1B B:HEM201 3.1 32.0 1.0 C4C B:HEM201 3.1 41.9 1.0 C4B B:HEM201 3.1 34.1 1.0 C1C B:HEM201 3.1 37.0 1.0 CE1 B:HIS89 3.2 38.3 1.0 CD2 B:HIS89 3.3 37.6 1.0 CHA B:HEM201 3.4 32.3 1.0 CHD B:HEM201 3.4 40.2 1.0 CHB B:HEM201 3.4 31.2 1.0 CHC B:HEM201 3.5 37.2 1.0 CG2 B:VAL59 4.1 29.3 1.0 C2A B:HEM201 4.2 33.2 1.0 C2D B:HEM201 4.2 41.0 1.0 C3A B:HEM201 4.2 32.2 1.0 C3D B:HEM201 4.2 40.0 1.0 C6 B:9LR204 4.2 72.2 0.7 C2B B:HEM201 4.3 33.2 1.0 C3C B:HEM201 4.3 42.3 1.0 C2C B:HEM201 4.3 38.5 1.0 ND1 B:HIS89 4.3 35.4 1.0 C3B B:HEM201 4.3 36.0 1.0 CG B:HIS89 4.4 36.9 1.0 C5 B:9LR204 4.6 70.2 0.7 CG1 B:VAL59 4.7 27.7 1.0 CE B:MET86 4.8 39.3 1.0 NE2 B:HIS55 4.9 33.0 0.3 CE1 B:HIS55 5.0 30.6 0.3

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.