Iron in PDB 3r98: Joint Neutron and X-Ray Structure of Cytochrome C Peroxidase

All present enzymatic activity of Joint Neutron and X-Ray Structure of Cytochrome C Peroxidase:
1.11.1.5;

The structure of Joint Neutron and X-Ray Structure of Cytochrome C Peroxidase, PDB code: 3r98 was solved by M.P.Blakeley, S.J.Fisher, A.Gumiero, P.C.E.Moody, E.L.Raven, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.547, 76.655, 107.078, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.3

The binding sites of Iron atom in the Joint Neutron and X-Ray Structure of Cytochrome C Peroxidase (pdb code 3r98). 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 Joint Neutron and X-Ray Structure of Cytochrome C Peroxidase, PDB code: 3r98:

Iron binding site 1 out of 1 in the Joint Neutron and X-Ray Structure of Cytochrome C Peroxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Joint Neutron and X-Ray Structure of Cytochrome C Peroxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1 b:24.2 occ:1.00 FE A:HEM1 0.0 24.2 1.0 NB A:HEM1 1.7 25.9 1.0 NC A:HEM1 1.9 22.1 1.0 NE2 A:HIS175 2.0 19.8 1.0 NA A:HEM1 2.1 29.9 1.0 ND A:HEM1 2.1 24.3 1.0 C4B A:HEM1 2.7 20.6 1.0 D1 A:DOD361 2.7 35.7 1.0 C1B A:HEM1 2.7 25.3 1.0 O A:DOD361 2.8 39.8 1.0 C1C A:HEM1 2.8 21.2 1.0 CE1 A:HIS175 2.8 19.3 1.0 C4C A:HEM1 3.0 18.9 1.0 HE1 A:HIS175 3.0 24.9 1.0 C4D A:HEM1 3.0 23.3 1.0 C1D A:HEM1 3.0 17.4 1.0 C4A A:HEM1 3.0 28.3 1.0 C1A A:HEM1 3.0 23.5 1.0 CD2 A:HIS175 3.1 24.1 1.0 CHC A:HEM1 3.1 21.0 1.0 CHB A:HEM1 3.3 28.6 1.0 HD2 A:HIS175 3.3 21.6 1.0 CHA A:HEM1 3.4 24.2 1.0 CHD A:HEM1 3.4 17.2 1.0 D2 A:DOD361 3.6 33.8 1.0 HE1 A:TRP51 3.6 26.6 0.6 DE1 A:TRP51 3.6 26.6 0.4 C2B A:HEM1 3.8 32.4 1.0 C3B A:HEM1 3.9 27.3 1.0 HHC A:HEM1 3.9 26.4 1.0 C2C A:HEM1 4.0 27.7 1.0 ND1 A:HIS175 4.0 23.2 1.0 C3C A:HEM1 4.1 24.1 1.0 CG A:HIS175 4.1 19.6 1.0 HHB A:HEM1 4.1 28.5 1.0 NE1 A:TRP51 4.2 22.4 1.0 HHD A:HEM1 4.2 23.4 1.0 C2D A:HEM1 4.2 23.4 1.0 C3A A:HEM1 4.2 24.8 1.0 C3D A:HEM1 4.2 17.3 1.0 C2A A:HEM1 4.2 28.9 1.0 HHA A:HEM1 4.3 22.9 1.0 HG3 A:ARG48 4.3 24.7 0.9 HD1 A:TRP51 4.4 23.9 1.0 D1 A:DOD456 4.5 37.1 1.0 CD1 A:TRP51 4.6 20.1 1.0 D2 A:DOD456 4.6 37.4 1.0 HH2 A:TRP191 4.7 23.1 1.0 DD1 A:HIS175 4.8 24.2 0.8 HD1 A:HIS175 4.8 24.2 0.2 HZ2 A:TRP191 4.9 25.9 1.0 HD2 A:ARG48 4.9 27.1 0.1

A.Gumiero, M.P.Blakeley, C.L.Metcalfe, E.J.Murphy, E.L.Raven, P.C.E.Moody. Hydrogen Bonds in Heme Peroxidases: A Combined X-Ray and Neutron Study of Cytochrome C Peroxidase To Be Published.