Iron in PDB 6unj: Human CYP3A4 Bound to An Inhibitor

All present enzymatic activity of Human CYP3A4 Bound to An Inhibitor:
1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73;

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

Resolution Low / High (Å)	47.29 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	152.989, 98.080, 93.429, 90.00, 124.04, 90.00
R / Rfree (%)	25.3 / 28.8

The binding sites of Iron atom in the Human CYP3A4 Bound to An Inhibitor (pdb code 6unj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human CYP3A4 Bound to An Inhibitor, PDB code: 6unj:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the 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 Human CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:84.7 occ:1.00 FE A:HEM601 0.0 84.7 1.0 NB A:HEM601 2.0 64.1 1.0 NA A:HEM601 2.0 75.8 1.0 ND A:HEM601 2.0 64.2 1.0 NC A:HEM601 2.0 77.7 1.0 SG A:CYS442 2.8 0.4 1.0 N27 A:QDY602 2.8 0.3 1.0 C4B A:HEM601 3.0 78.2 1.0 C1C A:HEM601 3.0 84.1 1.0 C4A A:HEM601 3.0 64.2 1.0 C1B A:HEM601 3.1 61.4 1.0 C1A A:HEM601 3.1 82.7 1.0 C4D A:HEM601 3.1 63.5 1.0 C1D A:HEM601 3.1 70.7 1.0 C4C A:HEM601 3.1 77.7 1.0 C26 A:QDY602 3.4 0.7 1.0 CHC A:HEM601 3.4 79.2 1.0 CHA A:HEM601 3.4 66.4 1.0 CHB A:HEM601 3.4 54.4 1.0 CB A:CYS442 3.5 68.8 1.0 CHD A:HEM601 3.5 61.1 1.0 C28 A:QDY602 3.9 0.3 1.0 CA A:CYS442 4.2 70.2 1.0 C3B A:HEM601 4.3 60.8 1.0 C3A A:HEM601 4.3 59.1 1.0 C2A A:HEM601 4.3 60.5 1.0 C2B A:HEM601 4.3 60.0 1.0 C2C A:HEM601 4.3 76.2 1.0 C3D A:HEM601 4.3 55.2 1.0 C2D A:HEM601 4.3 63.3 1.0 C3C A:HEM601 4.3 76.6 1.0 C25 A:QDY602 4.8 0.8 1.0 C A:CYS442 4.9 81.1 1.0 N A:GLY444 5.0 79.8 1.0

Iron binding site 2 out of 2 in the 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 2 of Human CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:0.1 occ:1.00 FE B:HEM601 0.0 0.1 1.0 ND B:HEM601 2.0 98.7 1.0 NB B:HEM601 2.0 0.3 1.0 NA B:HEM601 2.1 0.4 1.0 NC B:HEM601 2.1 0.6 1.0 N27 B:QDY602 2.8 0.6 1.0 SG B:CYS442 2.9 0.2 1.0 C4D B:HEM601 3.0 0.0 1.0 C1D B:HEM601 3.1 97.6 1.0 C4B B:HEM601 3.1 0.0 1.0 C1A B:HEM601 3.1 80.0 1.0 C1C B:HEM601 3.1 0.9 1.0 C1B B:HEM601 3.1 99.8 1.0 C4A B:HEM601 3.1 0.8 1.0 C4C B:HEM601 3.1 0.2 1.0 C26 B:QDY602 3.4 0.2 1.0 CHA B:HEM601 3.4 81.4 1.0 CHC B:HEM601 3.4 0.2 1.0 CHD B:HEM601 3.5 89.0 1.0 CHB B:HEM601 3.5 0.2 1.0 CB B:CYS442 3.7 0.2 1.0 C28 B:QDY602 4.0 0.2 1.0 C3D B:HEM601 4.3 0.0 1.0 C2D B:HEM601 4.3 97.6 1.0 CA B:CYS442 4.3 0.9 1.0 C2A B:HEM601 4.3 93.9 1.0 C2C B:HEM601 4.3 0.6 1.0 C3B B:HEM601 4.3 0.1 1.0 C2B B:HEM601 4.3 0.4 1.0 C3A B:HEM601 4.3 0.8 1.0 C3C B:HEM601 4.3 0.7 1.0 C25 B:QDY602 4.8 0.6 1.0 C B:CYS442 5.0 0.9 1.0

E.R.Samuels, I.F.Sevrioukova. An Increase in Side-Group Hydrophobicity Largely Improves the Potency of Ritonavir-Like Inhibitors of CYP3A4 Bioorg.Med.Chem. 2020.
ISSN: ESSN 1464-3391