Iron in PDB 4i4g: Crystal Structure of CYP3A4 Ligated to Oxazole-Substituted Desoxyritonavir

All present enzymatic activity of Crystal Structure of CYP3A4 Ligated to Oxazole-Substituted Desoxyritonavir:
1.14.13.157; 1.14.13.32; 1.14.13.67; 1.14.13.97;

The structure of Crystal Structure of CYP3A4 Ligated to Oxazole-Substituted Desoxyritonavir, PDB code: 4i4g was solved by I.F.Sevrioukova, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.79 / 2.72
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	76.655, 99.585, 126.375, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 27

The binding sites of Iron atom in the Crystal Structure of CYP3A4 Ligated to Oxazole-Substituted Desoxyritonavir (pdb code 4i4g). 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 Crystal Structure of CYP3A4 Ligated to Oxazole-Substituted Desoxyritonavir, PDB code: 4i4g:

Iron binding site 1 out of 1 in the Crystal Structure of CYP3A4 Ligated to Oxazole-Substituted Desoxyritonavir


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of CYP3A4 Ligated to Oxazole-Substituted Desoxyritonavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:58.6 occ:1.00 FE A:HEM601 0.0 58.6 1.0 NC A:HEM601 1.9 55.4 1.0 NA A:HEM601 1.9 53.7 1.0 N35 A:Z8Z602 2.1 59.2 1.0 NB A:HEM601 2.1 54.9 1.0 ND A:HEM601 2.1 54.0 1.0 SG A:CYS442 2.1 54.2 1.0 C4C A:HEM601 2.9 55.6 1.0 C1C A:HEM601 3.0 56.8 1.0 C34 A:Z8Z602 3.0 71.0 1.0 C1A A:HEM601 3.0 54.9 1.0 C4A A:HEM601 3.0 52.5 1.0 C4B A:HEM601 3.1 56.8 1.0 C1D A:HEM601 3.1 58.4 1.0 C1B A:HEM601 3.2 55.1 1.0 C4D A:HEM601 3.2 54.0 1.0 CB A:CYS442 3.2 54.1 1.0 C36 A:Z8Z602 3.2 70.2 1.0 CHD A:HEM601 3.4 59.0 1.0 CHC A:HEM601 3.5 56.5 1.0 CHA A:HEM601 3.5 54.2 1.0 CHB A:HEM601 3.6 52.3 1.0 CA A:CYS442 4.0 54.6 1.0 C3C A:HEM601 4.2 58.2 1.0 C2C A:HEM601 4.2 57.9 1.0 C33 A:Z8Z602 4.2 75.5 1.0 C2A A:HEM601 4.3 51.1 1.0 C3A A:HEM601 4.3 47.8 1.0 O37 A:Z8Z602 4.3 68.7 1.0 C3B A:HEM601 4.4 60.1 1.0 C2D A:HEM601 4.5 57.8 1.0 C2B A:HEM601 4.5 58.1 1.0 C3D A:HEM601 4.5 58.2 1.0 N A:GLY444 4.6 61.1 1.0 C A:CYS442 4.6 58.4 1.0 CA A:GLY444 4.9 62.3 1.0 N A:ILE443 4.9 57.7 1.0

I.F.Sevrioukova, T.L.Poulos. Pyridine-Substituted Desoxyritonavir Is A More Potent Inhibitor of Cytochrome P450 3A4 Than Ritonavir. J.Med.Chem. V. 56 3733 2013.
ISSN: ISSN 0022-2623
PubMed: 23586711
DOI: 10.1021/JM400288Z