Iron in PDB 3riv: The Crystal Structure of Leishmania Major Peroxidase

All present enzymatic activity of The Crystal Structure of Leishmania Major Peroxidase:
1.11.1.11;

The structure of The Crystal Structure of Leishmania Major Peroxidase, PDB code: 3riv was solved by V.S.Jasion, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.46 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.601, 77.187, 156.022, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.9

The structure of The Crystal Structure of Leishmania Major Peroxidase also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Iron atom in the The Crystal Structure of Leishmania Major Peroxidase (pdb code 3riv). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Crystal Structure of Leishmania Major Peroxidase, PDB code: 3riv:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Crystal Structure of Leishmania Major Peroxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structure of Leishmania Major Peroxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe305 b:22.9 occ:1.00 FE A:HEM305 0.0 22.9 1.0 NC A:HEM305 2.0 20.9 1.0 NA A:HEM305 2.0 21.9 1.0 NB A:HEM305 2.0 20.8 1.0 O A:HOH310 2.1 26.7 1.0 ND A:HEM305 2.1 22.6 1.0 NE2 A:HIS192 2.2 21.7 1.0 C1C A:HEM305 3.0 20.1 1.0 C4C A:HEM305 3.0 20.6 1.0 C1A A:HEM305 3.1 22.2 1.0 C4B A:HEM305 3.1 22.6 1.0 C1B A:HEM305 3.1 20.7 1.0 C4A A:HEM305 3.1 21.7 1.0 CD2 A:HIS192 3.1 21.1 1.0 C4D A:HEM305 3.1 20.3 1.0 C1D A:HEM305 3.1 20.7 1.0 CE1 A:HIS192 3.2 24.6 1.0 CHB A:HEM305 3.4 22.4 1.0 CHC A:HEM305 3.4 19.6 1.0 CHA A:HEM305 3.4 21.5 1.0 CHD A:HEM305 3.5 19.7 1.0 O A:HOH580 4.0 38.9 1.0 NE1 A:TRP67 4.2 23.5 1.0 C2C A:HEM305 4.2 18.4 1.0 CG A:HIS192 4.3 21.8 1.0 C3C A:HEM305 4.3 19.3 1.0 ND1 A:HIS192 4.3 21.2 1.0 C3B A:HEM305 4.3 20.9 1.0 C2B A:HEM305 4.3 21.2 1.0 C2A A:HEM305 4.3 22.3 1.0 C3A A:HEM305 4.3 21.4 1.0 C3D A:HEM305 4.3 19.7 1.0 C2D A:HEM305 4.3 20.9 1.0 O A:HOH314 4.5 34.9 1.0 CD1 A:TRP67 4.7 23.0 1.0

Iron binding site 2 out of 2 in the The Crystal Structure of Leishmania Major Peroxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Crystal Structure of Leishmania Major Peroxidase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe305 b:23.7 occ:1.00 FE B:HEM305 0.0 23.7 1.0 NA B:HEM305 2.0 24.9 1.0 NB B:HEM305 2.1 21.1 1.0 NC B:HEM305 2.1 20.7 1.0 ND B:HEM305 2.1 22.6 1.0 NE2 B:HIS192 2.2 25.7 1.0 O B:HOH394 2.6 35.7 1.0 C4A B:HEM305 3.0 23.1 1.0 C1A B:HEM305 3.1 23.3 1.0 C1B B:HEM305 3.1 21.3 1.0 C4B B:HEM305 3.1 22.8 1.0 C4C B:HEM305 3.1 20.7 1.0 C1D B:HEM305 3.1 21.9 1.0 CD2 B:HIS192 3.1 24.1 1.0 C1C B:HEM305 3.1 19.9 1.0 C4D B:HEM305 3.1 22.8 1.0 CE1 B:HIS192 3.2 23.2 1.0 CHB B:HEM305 3.4 22.9 1.0 CHD B:HEM305 3.4 22.0 1.0 CHA B:HEM305 3.5 22.9 1.0 CHC B:HEM305 3.5 20.4 1.0 O B:HOH492 4.2 36.5 1.0 NE1 B:TRP67 4.2 23.9 1.0 C3A B:HEM305 4.3 23.0 1.0 C2A B:HEM305 4.3 24.4 1.0 C2B B:HEM305 4.3 22.3 1.0 CG B:HIS192 4.3 23.9 1.0 ND1 B:HIS192 4.3 24.7 1.0 C3B B:HEM305 4.3 21.5 1.0 C2C B:HEM305 4.3 20.6 1.0 C2D B:HEM305 4.3 20.9 1.0 C3D B:HEM305 4.3 20.8 1.0 C3C B:HEM305 4.3 19.4 1.0 O B:HOH359 4.5 32.4 1.0 CD1 B:TRP67 4.7 26.8 1.0 CH2 B:TRP208 4.9 24.3 1.0

V.S.Jasion, J.A.Polanco, Y.T.Meharenna, H.Li, T.L.Poulos. Crystal Structure of Leishmania Major Peroxidase and Characterization of the Compound I Tryptophan Radical. J.Biol.Chem. V. 286 24608 2011.
ISSN: ISSN 0021-9258
PubMed: 21566139
DOI: 10.1074/JBC.M111.230524