Iron in PDB 1dnu: Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex

All present enzymatic activity of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex:
1.11.1.7;

The structure of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex, PDB code: 1dnu was solved by M.Blair-Johnson, T.J.Fiedler, R.E.Fenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.240, 63.870, 92.620, 90.00, 97.54, 90.00
R / Rfree (%)	17.8 / 21

The structure of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Iron atom in the Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex (pdb code 1dnu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex, PDB code: 1dnu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe10 b:10.0 occ:1.00 FE C:HEM10 0.0 10.0 1.0 NC C:HEM10 2.0 9.0 1.0 ND C:HEM10 2.0 9.8 1.0 NA C:HEM10 2.0 7.1 1.0 NB C:HEM10 2.0 8.1 1.0 NE2 C:HIS336 2.2 9.9 1.0 C4C C:HEM10 3.0 8.8 1.0 C1C C:HEM10 3.0 7.2 1.0 C1A C:HEM10 3.0 8.4 1.0 C1D C:HEM10 3.0 8.8 1.0 C4D C:HEM10 3.0 8.7 1.0 C4B C:HEM10 3.1 8.3 1.0 C4A C:HEM10 3.1 8.3 1.0 C1B C:HEM10 3.1 8.6 1.0 CE1 C:HIS336 3.1 7.0 1.0 O A:HOH156 3.2 13.9 1.0 CD2 C:HIS336 3.2 6.2 1.0 CHD C:HEM10 3.4 8.5 1.0 CHC C:HEM10 3.4 6.0 1.0 CHA C:HEM10 3.4 8.3 1.0 CHB C:HEM10 3.4 7.0 1.0 C3C C:HEM10 4.3 7.9 1.0 C2C C:HEM10 4.3 7.7 1.0 CG C:HIS336 4.3 6.5 1.0 C2D C:HEM10 4.3 8.5 1.0 C3D C:HEM10 4.3 8.8 1.0 C2A C:HEM10 4.3 7.3 1.0 ND1 C:HIS336 4.3 7.5 1.0 C3A C:HEM10 4.3 6.9 1.0 C2B C:HEM10 4.3 7.6 1.0 C3B C:HEM10 4.3 8.7 1.0 CD2 C:LEU417 4.6 6.0 1.0 N A:SCN107 4.9 18.7 1.0 CG C:ARG333 5.0 6.5 1.0

Iron binding site 2 out of 2 in the Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe107 b:12.4 occ:1.00 FE B:HEM107 0.0 12.4 1.0 NC B:HEM107 2.0 10.3 1.0 ND B:HEM107 2.0 11.3 1.0 NA B:HEM107 2.0 10.2 1.0 NB B:HEM107 2.0 8.6 1.0 NE2 D:HIS336 2.2 11.3 1.0 C1C B:HEM107 3.0 7.5 1.0 C4C B:HEM107 3.0 7.6 1.0 C4B B:HEM107 3.0 7.5 1.0 C1D B:HEM107 3.0 8.6 1.0 C1B B:HEM107 3.1 8.5 1.0 C4A B:HEM107 3.1 7.3 1.0 C1A B:HEM107 3.1 8.9 1.0 C4D B:HEM107 3.1 9.1 1.0 CD2 D:HIS336 3.1 8.5 1.0 O B:HOH634 3.1 16.8 1.0 CE1 D:HIS336 3.2 9.2 1.0 CHC B:HEM107 3.4 6.2 1.0 CHD B:HEM107 3.4 8.7 1.0 CHB B:HEM107 3.4 8.8 1.0 CHA B:HEM107 3.4 9.1 1.0 C2C B:HEM107 4.2 8.0 1.0 C3C B:HEM107 4.2 9.2 1.0 CG D:HIS336 4.3 8.7 1.0 C2D B:HEM107 4.3 6.2 1.0 C2B B:HEM107 4.3 7.2 1.0 C3D B:HEM107 4.3 8.4 1.0 C2A B:HEM107 4.3 7.9 1.0 C3A B:HEM107 4.3 7.3 1.0 C3B B:HEM107 4.3 6.5 1.0 ND1 D:HIS336 4.3 8.3 1.0 CD2 D:LEU417 4.6 4.4 1.0 N B:SCN106 4.8 19.2 1.0 O D:HOH793 5.0 10.6 1.0 CG D:ARG333 5.0 6.1 1.0

M.Blair-Johnson, T.Fiedler, R.Fenna. Human Myeloperoxidase: Structure of A Cyanide Complex and Its Interaction with Bromide and Thiocyanate Substrates at 1.9 A Resolution. Biochemistry V. 40 13990 2001.
ISSN: ISSN 0006-2960
PubMed: 11705390
DOI: 10.1021/BI0111808