Iron in PDB 5jpr: Neutron Structure of Compound II of Ascorbate Peroxidase

All present enzymatic activity of Neutron Structure of Compound II of Ascorbate Peroxidase:
1.11.1.11;

The structure of Neutron Structure of Compound II of Ascorbate Peroxidase, PDB code: 5jpr was solved by H.Kwon, M.P.Blakeley, E.L.Raven, P.C.E.Moody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.81
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.095, 82.095, 75.162, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 31

The structure of Neutron Structure of Compound II of Ascorbate Peroxidase also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Iron atom in the Neutron Structure of Compound II of Ascorbate Peroxidase (pdb code 5jpr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Neutron Structure of Compound II of Ascorbate Peroxidase, PDB code: 5jpr:

Iron binding site 1 out of 1 in the Neutron Structure of Compound II of Ascorbate Peroxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Neutron Structure of Compound II of Ascorbate Peroxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:20.3 occ:1.00 FE A:HEM301 0.0 20.3 1.0 O A:DOD451 1.9 21.7 1.0 NC A:HEM301 1.9 15.5 1.0 NE2 A:HIS163 2.0 19.3 1.0 NA A:HEM301 2.0 20.4 1.0 NB A:HEM301 2.0 15.8 1.0 ND A:HEM301 2.1 17.9 1.0 D1 A:DOD451 2.7 22.2 1.0 CD2 A:HIS163 2.9 17.8 1.0 C1C A:HEM301 2.9 18.6 1.0 C4B A:HEM301 3.0 17.1 1.0 CE1 A:HIS163 3.0 17.4 1.0 C4A A:HEM301 3.0 22.3 1.0 C1B A:HEM301 3.0 20.6 1.0 C4C A:HEM301 3.0 17.6 1.0 C1D A:HEM301 3.0 18.8 1.0 C1A A:HEM301 3.1 19.0 1.0 C4D A:HEM301 3.1 14.0 1.0 HD2 A:HIS163 3.1 18.6 1.0 HE1 A:HIS163 3.2 21.2 1.0 DE1 A:TRP41 3.3 20.3 1.0 HE1 A:TRP41 3.3 20.3 0.0 CHC A:HEM301 3.3 16.9 1.0 CHD A:HEM301 3.4 18.0 1.0 CHB A:HEM301 3.4 19.2 1.0 CHA A:HEM301 3.5 18.5 1.0 D2 A:DOD504 3.7 25.6 1.0 D2 A:DOD545 3.7 24.6 1.0 NE1 A:TRP41 3.9 20.7 1.0 D1 A:DOD545 4.0 23.6 1.0 ND1 A:HIS163 4.1 19.1 1.0 CG A:HIS163 4.1 19.5 1.0 O A:DOD545 4.2 28.2 1.0 C3A A:HEM301 4.2 22.5 1.0 C2C A:HEM301 4.2 13.1 1.0 C3B A:HEM301 4.2 20.0 1.0 C2B A:HEM301 4.2 21.6 1.0 C2A A:HEM301 4.2 21.1 1.0 O A:DOD504 4.2 25.9 1.0 C3C A:HEM301 4.3 17.1 1.0 C2D A:HEM301 4.3 17.7 1.0 HHC A:HEM301 4.3 21.6 1.0 C3D A:HEM301 4.3 20.6 1.0 HD1 A:TRP41 4.3 20.2 1.0 HHD A:HEM301 4.3 19.7 1.0 HHB A:HEM301 4.4 22.1 1.0 HHA A:HEM301 4.4 18.1 1.0 CD1 A:TRP41 4.5 19.6 1.0 DE2 A:HIS42 4.6 21.3 1.0 HE2 A:HIS42 4.6 21.3 0.0 HH2 A:TRP179 4.7 20.4 1.0 HG3 A:ARG38 4.7 19.4 1.0 HD1 A:HIS163 4.9 19.8 0.4 DD1 A:HIS163 4.9 19.8 0.6 HD2 A:ARG38 4.9 19.0 1.0 D1 A:DOD504 4.9 23.2 1.0 HD11 A:LEU205 5.0 21.1 1.0 CE2 A:TRP41 5.0 20.4 1.0

H.Kwon, J.Basran, C.M.Casadei, A.J.Fielding, T.E.Schrader, A.Ostermann, J.M.Devos, P.Aller, M.P.Blakeley, P.C.Moody, E.L.Raven. Direct Visualization of A Fe(IV)-Oh Intermediate in A Heme Enzyme. Nat Commun V. 7 13445 2016.
ISSN: ESSN 2041-1723
PubMed: 27897163
DOI: 10.1038/NCOMMS13445