Iron in PDB 7t9c: Crystal Structure of Dehaloperoxidase B in Complex with Thymol

The structure of Crystal Structure of Dehaloperoxidase B in Complex with Thymol, PDB code: 7t9c was solved by V.S.De Serrano, R.A.Ghiladi, T.Malewschik, D.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.99 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.451, 66.792, 67.951, 90, 90, 90
R / Rfree (%)	18.3 / 20.7

The binding sites of Iron atom in the Crystal Structure of Dehaloperoxidase B in Complex with Thymol (pdb code 7t9c). 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 Thymol, PDB code: 7t9c:
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 Thymol


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 Thymol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:36.7 occ:1.00 FE A:HEM201 0.0 36.7 1.0 ND A:HEM201 1.9 28.2 1.0 NA A:HEM201 2.0 32.0 1.0 NC A:HEM201 2.1 33.4 1.0 NB A:HEM201 2.1 37.7 1.0 NE2 A:HIS89 2.3 36.1 1.0 C1D A:HEM201 2.9 33.4 1.0 C4D A:HEM201 2.9 28.5 1.0 C1A A:HEM201 3.0 34.5 1.0 C4A A:HEM201 3.0 35.4 1.0 C4C A:HEM201 3.0 36.2 1.0 C1B A:HEM201 3.1 38.2 1.0 C4B A:HEM201 3.1 38.5 1.0 C1C A:HEM201 3.1 36.7 1.0 CD2 A:HIS89 3.2 37.1 1.0 CHA A:HEM201 3.4 30.3 1.0 CHD A:HEM201 3.4 33.0 1.0 CE1 A:HIS89 3.4 38.7 1.0 CHB A:HEM201 3.4 38.7 1.0 CHC A:HEM201 3.5 36.1 1.0 NE2 A:HIS55 3.6 26.6 0.5 CG2 A:VAL59 3.9 25.0 1.0 CE1 A:HIS55 4.1 26.7 0.5 C2A A:HEM201 4.1 40.2 1.0 C3A A:HEM201 4.2 40.4 1.0 C2D A:HEM201 4.2 30.6 1.0 C3D A:HEM201 4.2 34.5 1.0 C6 A:IPB207 4.2 46.3 0.5 C3C A:HEM201 4.3 36.5 1.0 C2C A:HEM201 4.3 34.4 1.0 C2B A:HEM201 4.3 39.1 1.0 CG A:HIS89 4.4 36.8 1.0 C3B A:HEM201 4.4 38.4 1.0 ND1 A:HIS89 4.4 38.6 1.0 C5 A:IPB207 4.6 45.9 0.5 CE A:MET86 4.7 41.7 1.0 CD2 A:HIS55 4.8 26.5 0.5

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


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 Thymol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:36.9 occ:1.00 FE B:HEM201 0.0 36.9 1.0 ND B:HEM201 1.9 32.2 1.0 NA B:HEM201 2.0 31.4 1.0 NC B:HEM201 2.1 36.0 1.0 NB B:HEM201 2.1 34.9 1.0 NE2 B:HIS89 2.3 55.9 1.0 O B:HOH304 2.6 29.8 0.5 C1D B:HEM201 2.9 33.8 1.0 C4D B:HEM201 3.0 28.5 1.0 C4A B:HEM201 3.0 35.5 1.0 C4C B:HEM201 3.0 40.7 1.0 C1A B:HEM201 3.0 33.9 1.0 C1B B:HEM201 3.1 37.3 1.0 C4B B:HEM201 3.1 39.0 1.0 C1C B:HEM201 3.1 38.8 1.0 CD2 B:HIS89 3.3 53.5 1.0 CE1 B:HIS89 3.3 56.0 1.0 CHD B:HEM201 3.3 38.2 1.0 CHB B:HEM201 3.4 34.0 1.0 CHA B:HEM201 3.5 24.9 1.0 CHC B:HEM201 3.5 38.0 1.0 CG2 B:VAL59 4.0 23.9 1.0 C2D B:HEM201 4.2 36.2 1.0 C3A B:HEM201 4.2 33.8 1.0 C2A B:HEM201 4.2 34.3 1.0 C3D B:HEM201 4.2 36.2 1.0 NE2 B:HIS55 4.2 20.4 0.5 C3C B:HEM201 4.3 41.6 1.0 C2B B:HEM201 4.3 39.0 1.0 C2C B:HEM201 4.3 42.1 1.0 C3B B:HEM201 4.4 40.5 1.0 ND1 B:HIS89 4.4 52.1 1.0 CG B:HIS89 4.4 53.1 1.0 CE1 B:HIS55 4.5 20.1 0.5 CD1 B:LEU92 4.8 69.0 1.0 CG1 B:VAL59 4.9 23.0 1.0 C5 B:IPB202 4.9 66.9 0.5 CB B:VAL59 5.0 23.3 1.0

T.Malewschik, V.S.De Serrano, D.Yun, R.A.Ghiladi. The Multifunctional Globin Dehaloperoxidase As A Biocatalyst in the Oxidation of Monoterpenes To Be Published.