Iron in PDB 4k9t: Complex of CYP3A4 with A Desoxyritonavir Analog

All present enzymatic activity of Complex of CYP3A4 with A Desoxyritonavir Analog:
1.14.13.157; 1.14.13.32; 1.14.13.67; 1.14.13.97;

The structure of Complex of CYP3A4 with A Desoxyritonavir Analog, PDB code: 4k9t 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)	40.19 / 2.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.500, 100.810, 130.130, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 28.2

The binding sites of Iron atom in the Complex of CYP3A4 with A Desoxyritonavir Analog (pdb code 4k9t). 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 Complex of CYP3A4 with A Desoxyritonavir Analog, PDB code: 4k9t:

Iron binding site 1 out of 1 in the Complex of CYP3A4 with A Desoxyritonavir Analog


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Complex of CYP3A4 with A Desoxyritonavir Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:50.5 occ:1.00 FE A:HEM601 0.0 50.5 1.0 NC A:HEM601 2.0 48.7 1.0 NA A:HEM601 2.0 49.6 1.0 ND A:HEM601 2.1 48.1 1.0 NB A:HEM601 2.1 49.4 1.0 SG A:CYS442 2.1 48.4 1.0 N28 A:1RD602 2.2 47.4 1.0 C27 A:1RD602 2.9 50.8 1.0 C4C A:HEM601 3.0 49.2 1.0 C1C A:HEM601 3.0 49.2 1.0 C4A A:HEM601 3.1 50.4 1.0 C1A A:HEM601 3.1 49.6 1.0 C1D A:HEM601 3.1 49.1 1.0 CB A:CYS442 3.1 48.6 1.0 C4B A:HEM601 3.1 52.1 1.0 C1B A:HEM601 3.2 53.6 1.0 C4D A:HEM601 3.2 49.8 1.0 C29 A:1RD602 3.3 48.5 1.0 CHD A:HEM601 3.5 49.1 1.0 CHC A:HEM601 3.5 53.3 1.0 CHB A:HEM601 3.5 50.4 1.0 CHA A:HEM601 3.6 48.8 1.0 CA A:CYS442 3.8 51.8 1.0 C3C A:HEM601 4.2 50.9 1.0 C26 A:1RD602 4.3 49.3 1.0 C2C A:HEM601 4.3 50.5 1.0 C2A A:HEM601 4.4 46.6 1.0 C3A A:HEM601 4.4 49.9 1.0 C3B A:HEM601 4.5 56.0 1.0 C2D A:HEM601 4.5 49.9 1.0 C2B A:HEM601 4.5 56.0 1.0 C3D A:HEM601 4.5 49.3 1.0 C A:CYS442 4.6 54.1 1.0 S30 A:1RD602 4.7 46.5 1.0 N A:GLY444 4.7 53.4 1.0 N A:ILE443 4.8 54.7 1.0 N A:CYS442 5.0 50.1 1.0

I.F.Sevrioukova, T.L.Poulos. Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues. Biochemistry V. 52 4474 2013.
ISSN: ISSN 0006-2960
PubMed: 23746300
DOI: 10.1021/BI4005396