Chlorine in PDB 8spd: Cytochrome P450 (Cyp) 3A4 Crystallized with Clotrimazole

All present enzymatic activity of Cytochrome P450 (Cyp) 3A4 Crystallized with Clotrimazole:
1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73;

The structure of Cytochrome P450 (Cyp) 3A4 Crystallized with Clotrimazole, PDB code: 8spd was solved by M.H.Hsu, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.55 / 2.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.178, 101.792, 125.691, 90, 90, 90
R / Rfree (%)	22.2 / 26.9

The structure of Cytochrome P450 (Cyp) 3A4 Crystallized with Clotrimazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Cytochrome P450 (Cyp) 3A4 Crystallized with Clotrimazole (pdb code 8spd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Cytochrome P450 (Cyp) 3A4 Crystallized with Clotrimazole, PDB code: 8spd:

Chlorine binding site 1 out of 1 in the Cytochrome P450 (Cyp) 3A4 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cytochrome P450 (Cyp) 3A4 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:103.4 occ:1.00 CLAY A:CL6602 0.0 103.4 1.0 CAX A:CL6602 1.7 92.0 1.0 CAV A:CL6602 2.7 91.3 1.0 CAW A:CL6602 2.7 87.1 1.0 NAO A:CL6602 2.9 86.6 1.0 CAR A:CL6602 3.1 89.1 1.0 CAK A:CL6602 3.2 78.7 1.0 CAL A:CL6602 3.3 79.0 1.0 CAP A:CL6602 3.3 85.2 1.0 CAM A:CL6602 3.4 80.1 1.0 C3D A:HEM601 3.6 79.6 1.0 C2D A:HEM601 3.6 82.6 1.0 C4D A:HEM601 3.7 78.9 1.0 C1D A:HEM601 3.7 83.9 1.0 ND A:HEM601 3.8 85.8 1.0 CAQ A:CL6602 3.9 83.4 1.0 NAN A:CL6602 3.9 81.9 1.0 CAT A:CL6602 4.0 89.8 1.0 CB A:ALA305 4.0 91.9 1.0 CAU A:CL6602 4.0 82.5 1.0 CAI A:CL6602 4.2 77.7 1.0 CB A:SER119 4.3 93.5 1.0 CAD A:HEM601 4.3 80.5 1.0 CHA A:HEM601 4.3 80.3 1.0 CMD A:HEM601 4.3 86.5 1.0 CAJ A:CL6602 4.4 81.2 1.0 CHD A:HEM601 4.4 85.0 1.0 CAS A:CL6602 4.5 89.4 1.0 OG A:SER119 4.5 99.7 1.0 CG2 A:ILE301 4.6 110.5 1.0 CA A:ALA305 4.6 92.3 1.0 CAC A:CL6602 4.7 91.9 1.0 FE A:HEM601 4.8 84.3 1.0

M.H.Hsu, E.F.Johnson. Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochrome P450 (Cyp) 3A5 and 3A4. Drug Metab.Dispos. 2023.
ISSN: ESSN 1521-009X
PubMed: 37770228
DOI: 10.1124/DMD.123.001464