Iron in PDB 5l86: Engineered Ascorbate Peroxidise

All present enzymatic activity of Engineered Ascorbate Peroxidise:
1.11.1.11;

The structure of Engineered Ascorbate Peroxidise, PDB code: 5l86 was solved by T.Hayashi, P.Mittl, D.Hilvert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.81 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.460, 81.950, 69.800, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 23.1

The binding sites of Iron atom in the Engineered Ascorbate Peroxidise (pdb code 5l86). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Engineered Ascorbate Peroxidise, PDB code: 5l86:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Engineered Ascorbate Peroxidise


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Engineered Ascorbate Peroxidise within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:21.1 occ:1.00 FE A:HEM301 0.0 21.1 1.0 NE2 A:MHS163 1.9 18.4 1.0 ND A:HEM301 1.9 20.8 1.0 NA A:HEM301 2.0 21.5 1.0 NC A:HEM301 2.1 22.3 1.0 NB A:HEM301 2.1 23.7 1.0 O A:HOH517 2.1 31.6 1.0 CE1 A:MHS163 2.8 18.4 1.0 C4D A:HEM301 2.9 20.4 1.0 C1D A:HEM301 3.0 21.4 1.0 C1A A:HEM301 3.0 22.0 1.0 C4B A:HEM301 3.0 23.6 1.0 C4A A:HEM301 3.0 22.6 1.0 C1C A:HEM301 3.1 23.2 1.0 C1B A:HEM301 3.1 23.0 1.0 CD2 A:MHS163 3.1 19.0 1.0 C4C A:HEM301 3.1 21.9 1.0 CHA A:HEM301 3.4 20.7 1.0 CHC A:HEM301 3.4 23.0 1.0 CHD A:HEM301 3.4 20.5 1.0 CHB A:HEM301 3.4 23.2 1.0 ND1 A:MHS163 4.0 19.1 1.0 CG A:MHS163 4.1 19.1 1.0 O A:HOH538 4.2 29.4 1.0 C2D A:HEM301 4.2 20.7 1.0 C3D A:HEM301 4.2 20.2 1.0 C2A A:HEM301 4.2 21.9 1.0 C3A A:HEM301 4.2 22.0 1.0 C2C A:HEM301 4.3 22.9 1.0 C3C A:HEM301 4.3 21.5 1.0 C2B A:HEM301 4.3 23.3 1.0 C3B A:HEM301 4.3 24.1 1.0 O A:HOH480 4.3 24.4 1.0 CD2 A:PHE41 4.9 17.9 1.0

Iron binding site 2 out of 2 in the Engineered Ascorbate Peroxidise


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Engineered Ascorbate Peroxidise within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:21.9 occ:1.00 FE B:HEM301 0.0 21.9 1.0 ND B:HEM301 1.9 22.0 1.0 NA B:HEM301 2.0 21.0 1.0 O B:HOH443 2.0 40.1 1.0 NE2 B:MHS163 2.0 19.3 1.0 NB B:HEM301 2.1 23.7 1.0 NC B:HEM301 2.1 23.7 1.0 CE1 B:MHS163 2.9 19.5 1.0 C4D B:HEM301 2.9 21.3 1.0 C1D B:HEM301 3.0 22.2 1.0 C4B B:HEM301 3.0 24.6 1.0 C1A B:HEM301 3.0 21.8 1.0 C4A B:HEM301 3.0 22.1 1.0 C1B B:HEM301 3.0 23.4 1.0 C1C B:HEM301 3.1 24.2 1.0 C4C B:HEM301 3.1 23.2 1.0 CD2 B:MHS163 3.1 19.4 1.0 CHC B:HEM301 3.4 24.9 1.0 CHA B:HEM301 3.4 21.1 1.0 CHD B:HEM301 3.4 21.8 1.0 CHB B:HEM301 3.4 22.6 1.0 ND1 B:MHS163 4.1 19.5 1.0 CG B:MHS163 4.2 19.4 1.0 C2A B:HEM301 4.2 21.3 1.0 C3D B:HEM301 4.2 22.1 1.0 C3A B:HEM301 4.2 22.4 1.0 C2D B:HEM301 4.2 21.8 1.0 C3B B:HEM301 4.3 25.2 1.0 C2B B:HEM301 4.3 25.0 1.0 C2C B:HEM301 4.3 24.3 1.0 C3C B:HEM301 4.3 23.4 1.0 O B:HOH472 4.4 32.3 1.0 O B:HOH526 4.5 46.8 1.0 CD2 B:PHE41 4.9 28.2 1.0 CH2 B:TRP179 5.0 16.9 1.0

A.P.Green, T.Hayashi, P.R.Mittl, D.Hilvert. A Chemically Programmed Proximal Ligand Enhances the Catalytic Properties of A Heme Enzyme. J. Am. Chem. Soc. V. 138 11344 2016.
ISSN: ESSN 1520-5126
PubMed: 27500802
DOI: 10.1021/JACS.6B07029