Iron in PDB 6unm: CYP3A4 Bound to An Inhibitor

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

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

Resolution Low / High (Å)	62.30 / 2.83
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	149.530, 97.910, 92.300, 90.00, 123.57, 90.00
R / Rfree (%)	23.1 / 28.2

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

Iron binding site 1 out of 2 in the 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 CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:85.6 occ:1.00 FE A:HEM601 0.0 85.6 1.0 NA A:HEM601 2.0 71.5 1.0 ND A:HEM601 2.0 78.6 1.0 NB A:HEM601 2.1 52.0 1.0 NC A:HEM601 2.1 77.8 1.0 N33 A:QDP602 2.3 0.3 1.0 SG A:CYS442 2.5 83.3 1.0 C1A A:HEM601 2.9 56.3 1.0 C4D A:HEM601 2.9 67.8 1.0 C34 A:QDP602 3.0 95.6 1.0 C1D A:HEM601 3.0 93.2 1.0 C4A A:HEM601 3.0 53.0 1.0 C4B A:HEM601 3.0 74.5 1.0 C1C A:HEM601 3.1 75.8 1.0 C1B A:HEM601 3.2 55.0 1.0 C4C A:HEM601 3.2 71.0 1.0 CHA A:HEM601 3.3 69.1 1.0 C32 A:QDP602 3.3 0.9 1.0 CB A:CYS442 3.3 82.9 1.0 CHC A:HEM601 3.4 65.2 1.0 CHD A:HEM601 3.5 74.4 1.0 CHB A:HEM601 3.5 55.0 1.0 CA A:CYS442 4.1 72.7 1.0 C3D A:HEM601 4.2 60.2 1.0 C2A A:HEM601 4.2 63.5 1.0 C2D A:HEM601 4.2 83.7 1.0 C3A A:HEM601 4.2 51.4 1.0 C3B A:HEM601 4.3 66.5 1.0 C29 A:QDP602 4.3 90.4 1.0 C2C A:HEM601 4.3 71.6 1.0 C2B A:HEM601 4.4 55.6 1.0 C3C A:HEM601 4.4 65.7 1.0 C31 A:QDP602 4.5 0.1 1.0 C A:CYS442 4.8 72.4 1.0 C40 A:QDP602 4.9 0.6 1.0 C30 A:QDP602 4.9 0.4 1.0

Iron binding site 2 out of 2 in the 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 CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:0.6 occ:1.00 FE B:HEM601 0.0 0.6 1.0 ND B:HEM601 1.9 94.5 1.0 NA B:HEM601 2.0 87.9 1.0 NC B:HEM601 2.1 0.7 1.0 NB B:HEM601 2.1 95.5 1.0 SG B:CYS442 2.8 0.5 1.0 C4D B:HEM601 2.9 90.3 1.0 C1D B:HEM601 2.9 92.8 1.0 C1A B:HEM601 3.0 86.1 1.0 C4C B:HEM601 3.1 0.5 1.0 C4A B:HEM601 3.1 92.4 1.0 C1C B:HEM601 3.1 0.2 1.0 C1B B:HEM601 3.2 96.4 1.0 C4B B:HEM601 3.2 0.3 1.0 CHD B:HEM601 3.4 88.2 1.0 CHA B:HEM601 3.4 79.0 1.0 CHB B:HEM601 3.5 91.0 1.0 CHC B:HEM601 3.5 0.9 1.0 CB B:CYS442 3.6 0.2 1.0 CA B:CYS442 4.1 98.8 1.0 C3D B:HEM601 4.1 0.4 1.0 C2D B:HEM601 4.2 99.9 1.0 C2A B:HEM601 4.3 90.3 1.0 C3A B:HEM601 4.3 92.6 1.0 C3C B:HEM601 4.3 0.6 1.0 C2C B:HEM601 4.3 0.9 1.0 C2B B:HEM601 4.4 93.5 1.0 C3B B:HEM601 4.4 0.9 1.0 C B:CYS442 4.9 0.2 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