Iron in PDB 6bd6: Crystal Structure of Human CYP3A4 Bound to An Inhibitor

All present enzymatic activity of Crystal Structure of Human CYP3A4 Bound to An Inhibitor:
1.14.13.157; 1.14.13.32; 1.14.13.67; 1.14.13.97; 1.14.14.1;

The structure of Crystal Structure of Human CYP3A4 Bound to An Inhibitor, PDB code: 6bd6 was solved by I.Sevrioukova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.54 / 2.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.069, 101.440, 127.490, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 26.7

The binding sites of Iron atom in the Crystal Structure of Human CYP3A4 Bound to An Inhibitor (pdb code 6bd6). 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 Bound to An Inhibitor, PDB code: 6bd6:

Iron binding site 1 out of 1 in the Crystal Structure of Human CYP3A4 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 Crystal Structure of Human CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:74.8 occ:1.00 FE A:HEM601 0.0 74.8 1.0 NC A:HEM601 2.0 85.2 1.0 NA A:HEM601 2.0 85.9 1.0 NB A:HEM601 2.0 83.6 1.0 ND A:HEM601 2.1 84.1 1.0 N29 A:80K602 2.2 77.1 1.0 SG A:CYS442 2.4 77.3 1.0 C1C A:HEM601 3.0 85.4 1.0 C4C A:HEM601 3.0 82.7 1.0 C1A A:HEM601 3.0 80.7 1.0 C4B A:HEM601 3.0 80.9 1.0 C30 A:80K602 3.1 83.5 1.0 C1D A:HEM601 3.1 81.6 1.0 C4A A:HEM601 3.1 85.4 1.0 C4D A:HEM601 3.1 76.6 1.0 C1B A:HEM601 3.1 86.2 1.0 C28 A:80K602 3.1 89.4 1.0 CB A:CYS442 3.4 75.9 1.0 CHD A:HEM601 3.4 68.3 1.0 CHC A:HEM601 3.4 71.8 1.0 CHA A:HEM601 3.4 76.7 1.0 CHB A:HEM601 3.5 75.9 1.0 CA A:CYS442 4.1 79.0 1.0 C2C A:HEM601 4.2 87.7 1.0 C3C A:HEM601 4.2 84.1 1.0 C2A A:HEM601 4.2 73.5 1.0 C3B A:HEM601 4.3 74.4 1.0 C3A A:HEM601 4.3 80.3 1.0 C2B A:HEM601 4.3 86.9 1.0 C3D A:HEM601 4.3 80.3 1.0 C2D A:HEM601 4.3 90.3 1.0 C25 A:80K602 4.4 72.7 1.0 C27 A:80K602 4.5 70.8 1.0 C A:CYS442 4.8 83.1 1.0 N A:ILE443 5.0 76.3 1.0 C26 A:80K602 5.0 68.1 1.0 N A:GLY444 5.0 75.6 1.0

E.R.Samuels, I.F.Sevrioukova. Interaction of the Rationally Designed Ritonavir-Like Inhibitors with Human Cytochrome P450 3A4: Impact of the Side Group Interplay Mol. Pharm. 2017.
ISSN: ESSN 1543-8392