Iron in PDB 1dnw: Human Myeloperoxidase-Cyanide-Thiocyanate Complex

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

The structure of Human Myeloperoxidase-Cyanide-Thiocyanate Complex, PDB code: 1dnw 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 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.260, 63.770, 92.600, 90.00, 97.51, 90.00
R / Rfree (%)	19.7 / 22.4

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

Calcium

(Ca)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Myeloperoxidase-Cyanide-Thiocyanate Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe14 b:13.0 occ:1.00 FE C:HEM14 0.0 13.0 1.0 NC C:HEM14 1.9 7.8 1.0 ND C:HEM14 2.0 9.8 1.0 NB C:HEM14 2.0 9.8 1.0 NA C:HEM14 2.0 9.6 1.0 NE2 C:HIS336 2.2 9.2 1.0 C A:CYN107 2.6 12.4 1.0 N A:CYN107 2.8 15.4 1.0 C4C C:HEM14 3.0 8.5 1.0 C1D C:HEM14 3.0 9.6 1.0 C1C C:HEM14 3.0 8.2 1.0 C4B C:HEM14 3.0 9.3 1.0 C1B C:HEM14 3.0 9.6 1.0 C4D C:HEM14 3.0 9.8 1.0 C1A C:HEM14 3.1 9.8 1.0 C4A C:HEM14 3.1 9.7 1.0 CD2 C:HIS336 3.2 8.9 1.0 CE1 C:HIS336 3.2 8.6 1.0 CHD C:HEM14 3.3 9.1 1.0 CHB C:HEM14 3.4 9.3 1.0 CHC C:HEM14 3.4 8.2 1.0 CHA C:HEM14 3.4 10.2 1.0 C3C C:HEM14 4.2 8.5 1.0 C2D C:HEM14 4.2 10.8 1.0 C2C C:HEM14 4.2 8.4 1.0 C3D C:HEM14 4.3 10.3 1.0 C3B C:HEM14 4.3 9.9 1.0 C2B C:HEM14 4.3 10.4 1.0 C2A C:HEM14 4.3 8.9 1.0 CG C:HIS336 4.3 8.5 1.0 C3A C:HEM14 4.3 9.2 1.0 ND1 C:HIS336 4.4 9.1 1.0 O C:HOH782 4.9 8.4 1.0 CD2 C:LEU417 4.9 8.6 1.0 NE2 A:GLN91 4.9 10.7 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Myeloperoxidase-Cyanide-Thiocyanate Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe109 b:14.9 occ:1.00 FE B:HEM109 0.0 14.9 1.0 NB B:HEM109 2.0 12.5 1.0 NC B:HEM109 2.0 10.8 1.0 ND B:HEM109 2.0 10.4 1.0 NA B:HEM109 2.0 11.6 1.0 NE2 D:HIS336 2.2 12.1 1.0 C B:CYN108 2.3 18.8 1.0 N B:CYN108 2.9 19.0 1.0 C1B B:HEM109 3.0 13.7 1.0 C1C B:HEM109 3.0 11.4 1.0 C4B B:HEM109 3.0 13.2 1.0 C4D B:HEM109 3.0 9.5 1.0 C1D B:HEM109 3.0 9.8 1.0 C4C B:HEM109 3.0 10.2 1.0 C1A B:HEM109 3.1 11.4 1.0 C4A B:HEM109 3.1 12.1 1.0 CD2 D:HIS336 3.2 11.8 1.0 CE1 D:HIS336 3.2 10.8 1.0 CHC B:HEM109 3.4 11.5 1.0 CHB B:HEM109 3.4 13.5 1.0 CHA B:HEM109 3.4 11.5 1.0 CHD B:HEM109 3.4 9.2 1.0 C2B B:HEM109 4.2 14.3 1.0 C2C B:HEM109 4.3 10.6 1.0 C3C B:HEM109 4.3 10.8 1.0 C3B B:HEM109 4.3 13.3 1.0 C3D B:HEM109 4.3 9.4 1.0 C2D B:HEM109 4.3 8.3 1.0 C2A B:HEM109 4.3 10.6 1.0 C3A B:HEM109 4.3 10.7 1.0 CG D:HIS336 4.3 11.0 1.0 ND1 D:HIS336 4.3 11.5 1.0 O D:HOH797 4.8 8.7 1.0 NE2 B:GLN91 4.8 6.6 1.0 CD2 D:LEU417 4.9 6.6 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