Iridium in PDB 8ews: Crystal Structure of CYP3A4 Bound to An Inhibitor

All present enzymatic activity of Crystal Structure 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 Crystal Structure of CYP3A4 Bound to An Inhibitor, PDB code: 8ews 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)	79.29 / 2.15
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	78.386, 100.319, 129.407, 90, 90, 90
R / Rfree (%)	23.8 / 27.5

The structure of Crystal Structure of CYP3A4 Bound to An Inhibitor also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Iridium atom in the Crystal Structure of CYP3A4 Bound to An Inhibitor (pdb code 8ews). This binding sites where shown within 5.0 Angstroms radius around Iridium atom.
In total only one binding site of Iridium was determined in the Crystal Structure of CYP3A4 Bound to An Inhibitor, PDB code: 8ews:

Iridium binding site 1 out of 1 in the Crystal Structure of CYP3A4 Bound to An Inhibitor


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 1 of Crystal Structure of CYP3A4 Bound to An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir602 b:65.9 occ:1.00 IR50 A:X2Q602 0.0 65.9 1.0 N03 A:X2Q602 2.0 71.9 1.0 C22 A:X2Q602 2.0 65.3 1.0 N01 A:X2Q602 2.0 70.6 1.0 C15 A:X2Q602 2.0 62.8 1.0 N04 A:X2Q602 2.0 62.2 1.0 N02 A:X2Q602 2.1 68.0 1.0 C25 A:X2Q602 2.8 73.5 1.0 C40 A:X2Q602 2.9 64.6 1.0 C39 A:X2Q602 2.9 67.1 1.0 C05 A:X2Q602 2.9 69.2 1.0 C26 A:X2Q602 2.9 71.8 1.0 C48 A:X2Q602 2.9 71.2 1.0 C14 A:X2Q602 3.0 66.7 1.0 C41 A:X2Q602 3.0 63.1 1.0 C09 A:X2Q602 3.0 64.5 1.0 C30 A:X2Q602 3.1 67.6 1.0 C16 A:X2Q602 3.1 67.3 1.0 C23 A:X2Q602 3.2 74.8 1.0 C10 A:X2Q602 3.2 67.6 1.0 C31 A:X2Q602 3.4 67.4 1.0 C21 A:X2Q602 3.5 65.9 1.0 C38 A:X2Q602 3.8 77.8 1.0 C45 A:X2Q602 4.2 65.8 1.0 C06 A:X2Q602 4.2 65.5 1.0 C44 A:X2Q602 4.2 71.7 1.0 C27 A:X2Q602 4.3 73.9 1.0 C47 A:X2Q602 4.3 69.9 1.0 C42 A:X2Q602 4.3 63.8 1.0 C08 A:X2Q602 4.3 68.0 1.0 C24 A:X2Q602 4.3 83.6 1.0 C17 A:X2Q602 4.3 72.6 1.0 C29 A:X2Q602 4.4 68.2 1.0 S52 A:X2Q602 4.4 80.0 1.0 S51 A:X2Q602 4.5 69.0 1.0 C11 A:X2Q602 4.6 68.3 1.0 C32 A:X2Q602 4.7 66.8 1.0 C46 A:X2Q602 4.8 63.1 1.0 C07 A:X2Q602 4.8 65.8 1.0 C43 A:X2Q602 4.8 68.2 1.0 C28 A:X2Q602 4.9 73.7 1.0 C20 A:X2Q602 4.9 66.5 1.0

M.Denison, J.Ahrens, M.Dunbar, H.Warmahaye, A.Majeed, C.Turro, T.Kocarek, I.F.Sevrioukova, J.Kodanko. Dynamic Ir(III) Photosensors For the Major Human Drug Metabolizing Enzyme Cytochrome P450 3A4 To Be Published.