Iron in PDB 4d78: Cytochrome P450 3A4 Bound to An Inhibitor

All present enzymatic activity of Cytochrome P450 3A4 Bound to An Inhibitor:
1.14.13.157; 1.14.13.32; 1.14.13.67; 1.14.13.97;

The structure of Cytochrome P450 3A4 Bound to An Inhibitor, PDB code: 4d78 was solved by I.Sevrioukova, T.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.85 / 2.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.920, 100.360, 124.750, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 27.2

The binding sites of Iron atom in the Cytochrome P450 3A4 Bound to An Inhibitor (pdb code 4d78). 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 Cytochrome P450 3A4 Bound to An Inhibitor, PDB code: 4d78:

Iron binding site 1 out of 1 in the Cytochrome P450 3A4 Bound to An Inhibitor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450 3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1500 b:56.0 occ:1.00 FE A:HEM1500 0.0 56.0 1.0 ND A:HEM1500 1.9 62.6 1.0 NA A:HEM1500 2.0 51.5 1.0 NB A:HEM1500 2.1 56.1 1.0 NC A:HEM1500 2.1 57.4 1.0 N22 A:J9K1600 2.1 51.4 1.0 SG A:CYS442 2.3 57.2 1.0 C4D A:HEM1500 2.9 60.8 1.0 C1D A:HEM1500 2.9 63.0 1.0 C1A A:HEM1500 3.0 56.8 1.0 C21 A:J9K1600 3.0 56.9 1.0 C4A A:HEM1500 3.0 51.7 1.0 C4B A:HEM1500 3.0 57.2 1.0 C1B A:HEM1500 3.0 55.2 1.0 C23 A:J9K1600 3.1 60.7 1.0 C4C A:HEM1500 3.1 62.9 1.0 C1C A:HEM1500 3.1 63.9 1.0 CB A:CYS442 3.2 54.2 1.0 CHA A:HEM1500 3.4 59.0 1.0 CHB A:HEM1500 3.4 53.7 1.0 CHD A:HEM1500 3.4 63.9 1.0 CHC A:HEM1500 3.5 63.5 1.0 CA A:CYS442 4.1 56.0 1.0 C2A A:HEM1500 4.2 51.2 1.0 C3A A:HEM1500 4.2 50.7 1.0 C3D A:HEM1500 4.2 63.5 1.0 C2D A:HEM1500 4.2 64.6 1.0 C2B A:HEM1500 4.3 60.9 1.0 C3B A:HEM1500 4.3 57.8 1.0 C2C A:HEM1500 4.3 67.1 1.0 C3C A:HEM1500 4.3 63.3 1.0 C20 A:J9K1600 4.3 58.7 1.0 C18 A:J9K1600 4.4 61.4 1.0 C A:CYS442 4.8 63.2 1.0 N A:GLY444 4.8 62.2 1.0 C19 A:J9K1600 4.9 58.5 1.0

P.Kaur, R.Chamberlin, T.L.Poulos, I.F.Sevrioukova. Structure-Based Inhibitor Design For Evaluation of A CYP3A4 Pharmacophore Model. J.Med.Chem. V. 59 4210 2016.
ISSN: ISSN 0022-2623
PubMed: 26371436
DOI: 10.1021/ACS.JMEDCHEM.5B01146