Iron in PDB 7sje: Crystal Structure of Dehaloperoxidase B in Complex with P-Cymene

The structure of Crystal Structure of Dehaloperoxidase B in Complex with P-Cymene, PDB code: 7sje 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)	37.20 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.472, 66.466, 68.246, 90, 90, 90
R / Rfree (%)	17.8 / 21.1

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


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 P-Cymene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:32.8 occ:1.00 FE A:HEM201 0.0 32.8 1.0 ND A:HEM201 1.8 32.6 1.0 NA A:HEM201 2.0 31.4 1.0 NB A:HEM201 2.1 31.1 1.0 NC A:HEM201 2.1 30.9 1.0 NE2 A:HIS89 2.2 28.2 1.0 CE1 A:HIS55 2.3 19.3 0.6 C4D A:HEM201 2.8 32.7 1.0 C1D A:HEM201 2.8 32.0 1.0 C1A A:HEM201 2.9 35.5 1.0 C4C A:HEM201 3.0 31.9 1.0 C4A A:HEM201 3.1 31.4 1.0 CD2 A:HIS89 3.1 31.2 1.0 C1B A:HEM201 3.1 32.1 1.0 NE2 A:HIS55 3.1 20.3 0.6 C4B A:HEM201 3.1 30.8 1.0 C1C A:HEM201 3.2 30.6 1.0 CHA A:HEM201 3.2 31.7 1.0 CE1 A:HIS89 3.3 28.6 1.0 CHD A:HEM201 3.3 32.1 1.0 ND1 A:HIS55 3.4 19.8 0.6 CHB A:HEM201 3.5 30.3 1.0 CHC A:HEM201 3.6 31.3 1.0 C1 A:MML202 3.6 29.7 0.4 C3D A:HEM201 4.0 35.0 1.0 C2D A:HEM201 4.0 35.5 1.0 C10 A:MML202 4.1 29.6 0.4 C2A A:HEM201 4.2 38.8 1.0 C3A A:HEM201 4.2 35.8 1.0 CG2 A:VAL59 4.3 18.0 1.0 CG A:HIS89 4.3 29.8 1.0 C3C A:HEM201 4.3 31.8 1.0 ND1 A:HIS89 4.3 29.8 1.0 C2C A:HEM201 4.3 34.1 1.0 C2B A:HEM201 4.3 29.7 1.0 CD2 A:HIS55 4.3 18.7 0.6 C2 A:MML202 4.4 28.6 0.4 C3B A:HEM201 4.4 31.1 1.0 CG A:HIS55 4.5 18.4 0.6 CE A:MET86 5.0 31.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Dehaloperoxidase B in Complex with P-Cymene


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 P-Cymene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:18.0 occ:1.00 FE B:HEM201 0.0 18.0 1.0 ND B:HEM201 1.9 18.7 1.0 NA B:HEM201 2.0 17.0 1.0 NC B:HEM201 2.1 18.3 1.0 NB B:HEM201 2.1 17.0 1.0 NE2 B:HIS89 2.1 18.2 1.0 O2 B:OXY202 2.3 29.0 1.0 C1D B:HEM201 3.0 18.7 1.0 C4D B:HEM201 3.0 19.2 1.0 C4A B:HEM201 3.0 16.6 1.0 C1B B:HEM201 3.0 16.5 1.0 C4B B:HEM201 3.0 16.7 1.0 C4C B:HEM201 3.1 19.6 1.0 C1A B:HEM201 3.1 19.0 1.0 C1C B:HEM201 3.1 18.5 1.0 CD2 B:HIS89 3.1 19.1 1.0 CE1 B:HIS89 3.1 19.6 1.0 O1 B:OXY202 3.4 31.9 1.0 CHB B:HEM201 3.4 17.1 1.0 CHD B:HEM201 3.4 19.4 1.0 CHC B:HEM201 3.5 18.2 1.0 CHA B:HEM201 3.5 17.1 1.0 CG2 B:VAL59 4.2 16.8 1.0 C3A B:HEM201 4.2 17.0 1.0 C2D B:HEM201 4.2 20.9 1.0 C2A B:HEM201 4.2 19.1 1.0 ND1 B:HIS89 4.3 18.8 1.0 CG B:HIS89 4.3 18.9 1.0 C2B B:HEM201 4.3 16.3 1.0 C1 B:MML203 4.3 40.6 0.6 C3D B:HEM201 4.3 21.7 1.0 C3C B:HEM201 4.3 19.5 1.0 C3B B:HEM201 4.3 17.2 1.0 C2C B:HEM201 4.3 19.6 1.0 CE1 B:HIS55 4.6 17.3 0.4 CG1 B:VAL59 4.8 15.1 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.