Iron in PDB 2nni: CYP2C8DH Complexed with Montelukast

All present enzymatic activity of CYP2C8DH Complexed with Montelukast:
1.14.14.1;

The structure of CYP2C8DH Complexed with Montelukast, PDB code: 2nni was solved by G.A.Schoch, J.K.Yano, C.D.Stout, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.70 / 2.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.140, 140.520, 164.540, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 26.6

The structure of CYP2C8DH Complexed with Montelukast also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the CYP2C8DH Complexed with Montelukast (pdb code 2nni). 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 CYP2C8DH Complexed with Montelukast, PDB code: 2nni:

Iron binding site 1 out of 1 in the CYP2C8DH Complexed with Montelukast


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP2C8DH Complexed with Montelukast within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:47.4 occ:1.00 FE A:HEM500 0.0 47.4 1.0 NA A:HEM500 2.0 47.2 1.0 NC A:HEM500 2.0 48.1 1.0 ND A:HEM500 2.1 48.7 1.0 NB A:HEM500 2.1 47.5 1.0 SG A:CYS435 2.3 45.8 1.0 C1C A:HEM500 3.0 49.1 1.0 C4B A:HEM500 3.0 48.6 1.0 C1D A:HEM500 3.0 49.2 1.0 C4A A:HEM500 3.0 48.2 1.0 C4D A:HEM500 3.0 49.3 1.0 C1B A:HEM500 3.0 47.3 1.0 C4C A:HEM500 3.1 49.4 1.0 C1A A:HEM500 3.1 48.6 1.0 CHC A:HEM500 3.3 49.7 1.0 CHB A:HEM500 3.3 47.5 1.0 CHD A:HEM500 3.3 49.6 1.0 CHA A:HEM500 3.4 48.3 1.0 O A:ALA297 3.6 42.8 1.0 CB A:CYS435 3.6 40.9 1.0 CAJ A:MTK501 4.2 82.0 1.0 C2C A:HEM500 4.2 49.7 1.0 C2D A:HEM500 4.2 49.2 1.0 C3A A:HEM500 4.2 48.5 1.0 C3B A:HEM500 4.3 47.4 1.0 C2A A:HEM500 4.3 48.8 1.0 C3D A:HEM500 4.3 49.7 1.0 C2B A:HEM500 4.3 46.9 1.0 C3C A:HEM500 4.3 49.1 1.0 CA A:CYS435 4.4 41.0 1.0 C A:ALA297 4.5 42.2 1.0 CB A:ALA297 4.8 38.3 1.0 N A:GLY437 4.9 39.3 1.0 OG1 A:THR301 5.0 42.2 1.0 N A:ALA436 5.0 43.3 1.0

G.A.Schoch, J.K.Yano, S.Sansen, P.M.Dansette, C.D.Stout, E.F.Johnson. Determinants of Cytochrome P450 2C8 Substrate Binding: Structures of Complexes with Montelukast, Troglitazone, Felodipine, and 9-Cis-Retinoic Acid. J.Biol.Chem. V. 283 17227 2008.
ISSN: ISSN 0021-9258
PubMed: 18413310
DOI: 10.1074/JBC.M802180200