Iron in PDB 4i3q: Crystal Structure of Human CYP3A4 Coordinated to A Water Molecule

All present enzymatic activity of Crystal Structure of Human CYP3A4 Coordinated to A Water Molecule:
1.14.13.157; 1.14.13.32; 1.14.13.67; 1.14.13.97;

The structure of Crystal Structure of Human CYP3A4 Coordinated to A Water Molecule, PDB code: 4i3q 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)	65.27 / 2.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.110, 101.470, 130.540, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 29.8

The binding sites of Iron atom in the Crystal Structure of Human CYP3A4 Coordinated to A Water Molecule (pdb code 4i3q). 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 Human CYP3A4 Coordinated to A Water Molecule, PDB code: 4i3q:

Iron binding site 1 out of 1 in the Crystal Structure of Human CYP3A4 Coordinated to A Water Molecule


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 Human CYP3A4 Coordinated to A Water Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:60.8 occ:1.00 FE A:HEM601 0.0 60.8 1.0 NC A:HEM601 1.9 62.0 1.0 NA A:HEM601 2.0 59.0 1.0 SG A:CYS442 2.1 61.0 1.0 NB A:HEM601 2.1 62.1 1.0 ND A:HEM601 2.1 60.3 1.0 O A:HOH703 2.5 72.8 1.0 C1C A:HEM601 2.9 61.1 1.0 C4C A:HEM601 2.9 62.0 1.0 C4B A:HEM601 3.1 65.4 1.0 C4A A:HEM601 3.1 57.6 1.0 C1A A:HEM601 3.1 60.9 1.0 C1D A:HEM601 3.1 62.9 1.0 C1B A:HEM601 3.2 66.7 1.0 C4D A:HEM601 3.2 60.5 1.0 CB A:CYS442 3.3 64.5 1.0 CHC A:HEM601 3.4 64.3 1.0 CHD A:HEM601 3.5 59.3 1.0 CHB A:HEM601 3.6 62.3 1.0 CHA A:HEM601 3.6 57.9 1.0 CA A:CYS442 3.9 68.2 1.0 C3C A:HEM601 4.1 62.5 1.0 C2C A:HEM601 4.2 61.0 1.0 C3A A:HEM601 4.4 62.1 1.0 C2A A:HEM601 4.4 61.5 1.0 C3B A:HEM601 4.4 69.3 1.0 C2B A:HEM601 4.5 70.2 1.0 C2D A:HEM601 4.5 61.1 1.0 C3D A:HEM601 4.5 59.6 1.0 C A:CYS442 4.7 70.1 1.0 N A:GLY444 4.8 63.9 1.0 O A:ALA305 4.8 77.2 1.0 N A:ILE443 5.0 71.2 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