Iron in PDB 5whq: Crystal Structure of the Catalase-Peroxidase From Neurospora Crassa at 2.9 A

All present enzymatic activity of Crystal Structure of the Catalase-Peroxidase From Neurospora Crassa at 2.9 A:
1.11.1.21;

The structure of Crystal Structure of the Catalase-Peroxidase From Neurospora Crassa at 2.9 A, PDB code: 5whq was solved by A.Diaz-Vilchis, V.Vega-Garcia, E.Rudino-Pinera, W.Hansberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.27 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.306, 115.648, 123.035, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 29.7

The structure of Crystal Structure of the Catalase-Peroxidase From Neurospora Crassa at 2.9 A also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Iron atom in the Crystal Structure of the Catalase-Peroxidase From Neurospora Crassa at 2.9 A (pdb code 5whq). 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 the Catalase-Peroxidase From Neurospora Crassa at 2.9 A, PDB code: 5whq:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the Catalase-Peroxidase From Neurospora Crassa at 2.9 A


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 the Catalase-Peroxidase From Neurospora Crassa at 2.9 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:49.5 occ:1.00 FE A:HEM801 0.0 49.5 1.0 NE2 A:HIS279 1.9 50.1 1.0 ND A:HEM801 1.9 45.8 1.0 NA A:HEM801 2.0 44.9 1.0 NC A:HEM801 2.1 45.6 1.0 NB A:HEM801 2.1 44.2 1.0 CD2 A:HIS279 2.9 46.4 1.0 CE1 A:HIS279 2.9 48.8 1.0 C4D A:HEM801 2.9 46.1 1.0 C1D A:HEM801 2.9 45.4 1.0 C1A A:HEM801 3.0 45.1 1.0 C4B A:HEM801 3.0 44.7 1.0 C4A A:HEM801 3.0 43.7 1.0 C1B A:HEM801 3.0 45.0 1.0 C4C A:HEM801 3.1 45.3 1.0 C1C A:HEM801 3.1 45.1 1.0 CHA A:HEM801 3.3 45.2 1.0 CHD A:HEM801 3.4 45.1 1.0 CHC A:HEM801 3.4 44.7 1.0 CHB A:HEM801 3.4 43.8 1.0 ND1 A:HIS279 4.0 47.4 1.0 CG A:HIS279 4.0 46.0 1.0 NE1 A:TRP90 4.2 44.4 1.0 C3D A:HEM801 4.2 48.2 1.0 C2D A:HEM801 4.2 46.7 1.0 C2A A:HEM801 4.2 43.9 1.0 C3A A:HEM801 4.2 43.0 1.0 C2B A:HEM801 4.3 46.2 1.0 C3C A:HEM801 4.3 43.3 1.0 C2C A:HEM801 4.3 44.1 1.0 C3B A:HEM801 4.3 46.3 1.0 CD1 A:TRP90 4.3 46.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the Catalase-Peroxidase From Neurospora Crassa at 2.9 A


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 the Catalase-Peroxidase From Neurospora Crassa at 2.9 A within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe801 b:41.4 occ:1.00 FE B:HEM801 0.0 41.4 1.0 NE2 B:HIS279 1.8 39.3 1.0 ND B:HEM801 1.9 41.2 1.0 NA B:HEM801 2.0 42.2 1.0 NB B:HEM801 2.1 42.0 1.0 NC B:HEM801 2.1 44.3 1.0 CD2 B:HIS279 2.8 39.0 1.0 CE1 B:HIS279 2.9 40.3 1.0 C4D B:HEM801 2.9 41.2 1.0 C1D B:HEM801 2.9 42.1 1.0 C1A B:HEM801 3.0 41.7 1.0 C4A B:HEM801 3.0 41.2 1.0 C4B B:HEM801 3.0 42.8 1.0 C1B B:HEM801 3.0 42.5 1.0 C4C B:HEM801 3.1 44.6 1.0 C1C B:HEM801 3.1 44.3 1.0 CHA B:HEM801 3.3 41.7 1.0 CHD B:HEM801 3.4 43.7 1.0 CHB B:HEM801 3.4 41.6 1.0 CHC B:HEM801 3.4 43.4 1.0 O B:HOH909 3.8 55.8 1.0 ND1 B:HIS279 3.9 39.4 1.0 CG B:HIS279 4.0 38.5 1.0 C2A B:HEM801 4.2 39.6 1.0 C3D B:HEM801 4.2 40.1 1.0 C2D B:HEM801 4.2 41.4 1.0 C3A B:HEM801 4.2 38.7 1.0 C2B B:HEM801 4.3 43.4 1.0 C3C B:HEM801 4.3 46.1 1.0 C2C B:HEM801 4.3 46.2 1.0 C3B B:HEM801 4.3 43.2 1.0 NE1 B:TRP90 4.3 42.2 1.0 CD1 B:TRP90 4.5 41.0 1.0

V.Vega-Garcia, A.Diaz-Vilchis, J.P.Saucedo-Vazquez, A.Solano-Peralta, E.Rudino-Pinera, W.Hansberg. Structure, Kinetics, Molecular and Redox Properties of A Cytosolic and Developmentally Regulated Fungal Catalase-Peroxidase. Arch. Biochem. Biophys. V. 640 17 2018.
ISSN: ESSN 1096-0384
PubMed: 29305053
DOI: 10.1016/J.ABB.2017.12.021