Iron in PDB 7sjb: Crystal Structure of Dehaloperoxidase B in Complex with Alpha- Terpinene

The structure of Crystal Structure of Dehaloperoxidase B in Complex with Alpha- Terpinene, PDB code: 7sjb 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)	33.77 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.716, 67.532, 67.44, 90, 90, 90
R / Rfree (%)	15.9 / 19.9

The binding sites of Iron atom in the Crystal Structure of Dehaloperoxidase B in Complex with Alpha- Terpinene (pdb code 7sjb). 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 Alpha- Terpinene, PDB code: 7sjb:
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 Alpha- Terpinene


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 Alpha- Terpinene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:30.9 occ:1.00 FE A:HEM201 0.0 30.9 1.0 NA A:HEM201 2.0 30.5 1.0 ND A:HEM201 2.0 30.8 1.0 NC A:HEM201 2.1 30.2 1.0 NB A:HEM201 2.1 28.9 1.0 NE2 A:HIS89 2.2 26.9 1.0 C1D A:HEM201 3.0 33.6 1.0 C1A A:HEM201 3.0 32.7 1.0 C4A A:HEM201 3.0 32.4 1.0 C4D A:HEM201 3.0 31.7 1.0 C1B A:HEM201 3.0 30.1 1.0 C4B A:HEM201 3.0 33.6 1.0 C4C A:HEM201 3.1 34.7 1.0 CE1 A:HIS89 3.1 29.1 1.0 C1C A:HEM201 3.1 33.0 1.0 CD2 A:HIS89 3.2 28.2 1.0 O A:HOH348 3.3 27.0 0.3 CHB A:HEM201 3.4 31.0 1.0 CHA A:HEM201 3.4 29.8 1.0 CHD A:HEM201 3.4 34.7 1.0 CHC A:HEM201 3.4 33.9 1.0 C2A A:HEM201 4.2 29.9 1.0 C3A A:HEM201 4.2 29.1 1.0 ND1 A:HIS89 4.2 29.1 1.0 C6 A:9MI202 4.3 61.4 0.7 C2D A:HEM201 4.3 31.7 1.0 C2B A:HEM201 4.3 32.4 1.0 C3C A:HEM201 4.3 35.3 1.0 C2C A:HEM201 4.3 33.8 1.0 CG A:HIS89 4.3 30.4 1.0 C3D A:HEM201 4.3 29.2 1.0 C3B A:HEM201 4.3 32.4 1.0 CG2 A:VAL59 4.4 26.6 1.0 C7 A:9MI202 4.6 63.0 0.7 CE A:MET86 4.8 32.5 1.0 CG1 A:VAL59 4.8 23.4 1.0 C5 A:9MI202 4.9 58.2 0.7

Iron binding site 2 out of 2 in the Crystal Structure of Dehaloperoxidase B in Complex with Alpha- Terpinene


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 Alpha- Terpinene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:32.4 occ:1.00 FE B:HEM201 0.0 32.4 1.0 ND B:HEM201 1.9 30.9 1.0 NA B:HEM201 2.0 29.4 1.0 NC B:HEM201 2.1 28.8 1.0 NB B:HEM201 2.1 33.4 1.0 NE2 B:HIS89 2.1 28.6 1.0 O B:HOH308 2.5 43.1 1.0 C1D B:HEM201 2.9 29.1 1.0 C4A B:HEM201 3.0 29.6 1.0 C4C B:HEM201 3.0 31.5 1.0 C4D B:HEM201 3.0 29.8 1.0 CD2 B:HIS89 3.1 35.3 1.0 C1B B:HEM201 3.1 26.4 1.0 C4B B:HEM201 3.1 29.5 1.0 C1C B:HEM201 3.1 30.0 1.0 C1A B:HEM201 3.1 30.4 1.0 CE1 B:HIS89 3.1 33.4 1.0 CHD B:HEM201 3.3 32.4 1.0 CHB B:HEM201 3.4 30.6 1.0 CHC B:HEM201 3.5 31.9 1.0 CHA B:HEM201 3.6 23.5 1.0 C6 B:9MI202 3.9 75.5 0.8 C2D B:HEM201 4.2 33.2 1.0 ND1 B:HIS89 4.2 30.2 1.0 CG B:HIS89 4.2 31.3 1.0 C2A B:HEM201 4.2 29.6 1.0 C3A B:HEM201 4.2 28.0 1.0 C3C B:HEM201 4.2 32.1 1.0 C2C B:HEM201 4.3 32.5 1.0 C3D B:HEM201 4.3 31.9 1.0 C2B B:HEM201 4.3 30.3 1.0 CG2 B:VAL59 4.3 26.4 1.0 C3B B:HEM201 4.4 33.1 1.0 CE B:MET86 4.9 39.7 1.0 C5 B:9MI202 4.9 75.6 0.8 CG1 B:VAL59 5.0 25.6 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.