Iron in PDB 4c1m: Myeloperoxidase in Complex with the Revesible Inhibitor HX1

All present enzymatic activity of Myeloperoxidase in Complex with the Revesible Inhibitor HX1:
1.11.1.7; 1.11.2.2;

The structure of Myeloperoxidase in Complex with the Revesible Inhibitor HX1, PDB code: 4c1m was solved by L.V.Forbes, T.Sjogren, F.Auchere, D.W.Jenkins, B.Thong, D.Laughton, P.Hemsley, G.Pairaudeau, H.Eriksson, J.F.Unitt, A.J.Kettle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.279, 63.440, 92.381, 90.00, 97.36, 90.00
R / Rfree (%)	22.243 / 27.754

The structure of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Calcium	(Ca)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Iron atom in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1 (pdb code 4c1m). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1, PDB code: 4c1m:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe605 b:6.8 occ:1.00 FE A:HEM605 0.0 6.8 1.0 NE2 C:HIS336 2.1 5.0 1.0 NB A:HEM605 2.1 7.2 1.0 NA A:HEM605 2.1 6.5 1.0 ND A:HEM605 2.1 5.9 1.0 NC A:HEM605 2.1 6.3 1.0 C4B A:HEM605 3.0 7.1 1.0 CD2 C:HIS336 3.0 4.8 1.0 CE1 C:HIS336 3.0 4.8 1.0 C4D A:HEM605 3.1 5.7 1.0 C1B A:HEM605 3.1 7.2 1.0 O11 A:NIH606 3.1 5.0 0.5 C1A A:HEM605 3.1 6.1 1.0 C1C A:HEM605 3.1 6.2 1.0 C4A A:HEM605 3.1 6.5 1.0 C1D A:HEM605 3.1 5.6 1.0 C4C A:HEM605 3.1 5.8 1.0 N8 A:NIH606 3.3 5.3 0.5 CHA A:HEM605 3.4 5.8 1.0 CHC A:HEM605 3.4 6.7 1.0 CHB A:HEM605 3.5 6.8 1.0 CHD A:HEM605 3.5 5.6 1.0 ND1 C:HIS336 4.1 4.8 1.0 CG C:HIS336 4.2 4.7 1.0 C7 A:NIH606 4.2 5.1 0.5 C3B A:HEM605 4.3 7.9 1.0 C2A A:HEM605 4.3 5.5 1.0 C3A A:HEM605 4.3 5.9 1.0 C2B A:HEM605 4.3 7.8 1.0 C3C A:HEM605 4.4 5.7 1.0 C3D A:HEM605 4.4 5.4 1.0 C2C A:HEM605 4.4 5.7 1.0 C2D A:HEM605 4.4 5.6 1.0 O9 A:NIH606 4.8 5.2 0.5 CD2 C:LEU417 4.8 4.1 1.0 C5 A:NIH606 4.9 5.0 0.5

Iron binding site 2 out of 2 in the Myeloperoxidase in Complex with the Revesible Inhibitor HX1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Myeloperoxidase in Complex with the Revesible Inhibitor HX1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe605 b:7.9 occ:1.00 FE B:HEM605 0.0 7.9 1.0 NE2 D:HIS336 2.0 5.3 1.0 ND B:HEM605 2.1 7.3 1.0 NC B:HEM605 2.1 7.8 1.0 NB B:HEM605 2.1 7.9 1.0 NA B:HEM605 2.1 7.5 1.0 CE1 D:HIS336 3.0 5.2 1.0 C4D B:HEM605 3.0 7.4 1.0 CD2 D:HIS336 3.0 5.1 1.0 C4B B:HEM605 3.0 8.4 1.0 C1D B:HEM605 3.1 7.0 1.0 C1C B:HEM605 3.1 8.0 1.0 C4C B:HEM605 3.1 7.5 1.0 C1A B:HEM605 3.1 7.5 1.0 C1B B:HEM605 3.1 8.3 1.0 C4A B:HEM605 3.1 7.6 1.0 O11 B:NIH606 3.2 14.6 0.5 N8 B:NIH606 3.4 12.7 0.5 CHA B:HEM605 3.4 7.4 1.0 CHD B:HEM605 3.4 7.3 1.0 CHC B:HEM605 3.4 8.1 1.0 CHB B:HEM605 3.5 7.9 1.0 ND1 D:HIS336 4.1 5.0 1.0 CG D:HIS336 4.1 5.1 1.0 C7 B:NIH606 4.2 12.3 0.5 C2A B:HEM605 4.3 7.3 1.0 C3B B:HEM605 4.3 9.6 1.0 C3D B:HEM605 4.3 7.0 1.0 C3A B:HEM605 4.3 7.5 1.0 C2D B:HEM605 4.3 6.8 1.0 C3C B:HEM605 4.3 7.5 1.0 C2C B:HEM605 4.4 7.3 1.0 C2B B:HEM605 4.4 9.1 1.0 CD2 D:LEU417 4.6 8.2 1.0 O9 B:NIH606 4.7 12.2 0.5 O10 B:NIH606 4.9 10.5 0.5 C5 B:NIH606 4.9 11.6 0.5

L.V.Forbes, T.Sjogren, F.Auchere, D.W.Jenkins, B.Thong, D.Laughton, P.Hemsley, G.Pairaudeau, R.Turner, H.Eriksson, J.F.Unitt, A.J.Kettle. Potent Reversible Inhibition of Myeloperoxidase By Aromatic Hydroxamates J.Biol.Chem. V. 288 36636 2013.
ISSN: ISSN 0021-9258
PubMed: 24194519
DOI: 10.1074/JBC.M113.507756