Iron in PDB 7uay: Crystal Structure of Human CYP3A4 with the Caged Inhibitor

All present enzymatic activity of Crystal Structure of Human CYP3A4 with the Caged Inhibitor:
1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73;

The structure of Crystal Structure of Human CYP3A4 with the Caged Inhibitor, PDB code: 7uay was solved by I.F.Sevrioukova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.77 / 2.78
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	76.94, 99.53, 135.68, 90, 90, 90
R / Rfree (%)	25.8 / 28

The structure of Crystal Structure of Human CYP3A4 with the Caged Inhibitor also contains other interesting chemical elements:

Iridium

(Ir)

1 atom

The binding sites of Iron atom in the Crystal Structure of Human CYP3A4 with the Caged Inhibitor (pdb code 7uay). 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 with the Caged Inhibitor, PDB code: 7uay:

Iron binding site 1 out of 1 in the Crystal Structure of Human CYP3A4 with the Caged 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 with the Caged Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:83.8 occ:1.00 FE A:HEM601 0.0 83.8 1.0 NB A:HEM601 2.0 86.4 1.0 NA A:HEM601 2.0 81.3 1.0 NC A:HEM601 2.0 83.5 1.0 ND A:HEM601 2.0 83.2 1.0 N57 A:O39602 2.3 87.5 1.0 SG A:CYS442 2.4 91.6 1.0 C4B A:HEM601 3.1 88.6 1.0 C1C A:HEM601 3.1 84.7 1.0 C1B A:HEM601 3.1 88.9 1.0 C1A A:HEM601 3.1 76.2 1.0 C4C A:HEM601 3.1 88.6 1.0 C4A A:HEM601 3.1 63.0 1.0 C4D A:HEM601 3.1 87.4 1.0 C1D A:HEM601 3.1 82.7 1.0 C56 A:O39602 3.1 92.2 1.0 C58 A:O39602 3.2 91.7 1.0 CHC A:HEM601 3.4 87.4 1.0 CB A:CYS442 3.4 80.5 1.0 CHB A:HEM601 3.4 82.4 1.0 CHA A:HEM601 3.4 80.9 1.0 CHD A:HEM601 3.4 90.3 1.0 CA A:CYS442 4.1 67.2 1.0 C2A A:HEM601 4.3 72.0 1.0 C2B A:HEM601 4.3 81.0 1.0 C2C A:HEM601 4.3 79.6 1.0 C3B A:HEM601 4.3 92.4 1.0 C3A A:HEM601 4.3 57.6 1.0 C2D A:HEM601 4.3 95.7 1.0 C3D A:HEM601 4.3 92.6 1.0 C3C A:HEM601 4.3 84.9 1.0 C54 A:O39602 4.5 97.3 1.0 C59 A:O39602 4.5 77.8 1.0 C A:CYS442 4.8 80.2 1.0 N A:GLY444 5.0 85.0 1.0 N A:ILE443 5.0 69.9 1.0

M.Denison, S.J.Steinke, A.Majeed, C.Turro, T.A.Kocarek, I.F.Sevrioukova, J.J.Kodanko. Ir(III)-Based Agents For Monitoring the Cytochrome P450 3A4 Active Site Occupancy. Inorg.Chem. V. 61 13673 2022.
ISSN: ISSN 0020-1669
PubMed: 35994607
DOI: 10.1021/ACS.INORGCHEM.2C02587