Chlorine in PDB 7lad: Clobetasol Propionate Bound to CYP3A5

All present enzymatic activity of Clobetasol Propionate Bound to CYP3A5:
1.14.14.1;

The structure of Clobetasol Propionate Bound to CYP3A5, PDB code: 7lad was solved by C.D.Buchman, D.Miller, J.Wang, S.Jayaraman, T.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.40 / 2.65
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.404, 93.912, 138.716, 90, 90, 90
R / Rfree (%)	25 / 27.8

The structure of Clobetasol Propionate Bound to CYP3A5 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Iron	(Fe)	1 atom

The binding sites of Chlorine atom in the Clobetasol Propionate Bound to CYP3A5 (pdb code 7lad). 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 Clobetasol Propionate Bound to CYP3A5, PDB code: 7lad:

Chlorine binding site 1 out of 1 in the Clobetasol Propionate Bound to CYP3A5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Clobetasol Propionate Bound to CYP3A5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:59.2 occ:1.00 CL27 A:XRD602 0.0 59.2 1.0 C26 A:XRD602 1.8 56.7 1.0 C24 A:XRD602 2.8 59.5 1.0 O28 A:XRD602 2.8 63.9 1.0 C17 A:XRD602 3.2 57.5 1.0 C13 A:XRD602 3.3 53.1 1.0 C29 A:XRD602 3.5 64.2 1.0 C12 A:XRD602 3.8 55.0 1.0 O25 A:XRD602 3.8 60.1 1.0 C4A A:HEM601 3.8 37.7 1.0 NA A:HEM601 3.9 31.1 1.0 O30 A:XRD602 3.9 62.1 1.0 CG2 A:THR309 3.9 49.3 1.0 CHB A:HEM601 4.1 32.8 1.0 C31 A:XRD602 4.3 61.4 1.0 C1A A:HEM601 4.3 41.1 1.0 C3A A:HEM601 4.3 42.3 1.0 O A:ALA305 4.4 45.7 1.0 CB A:ALA370 4.5 24.0 1.0 C1B A:HEM601 4.5 32.2 1.0 C2A A:HEM601 4.5 40.8 1.0 NB A:HEM601 4.6 51.5 1.0 C22 A:XRD602 4.6 60.5 1.0 FE A:HEM601 4.7 47.7 1.0 C14 A:XRD602 4.7 44.6 1.0 C16 A:XRD602 4.7 59.0 1.0 CD2 A:LEU481 4.8 55.7 1.0 C32 A:XRD602 4.9 66.8 1.0 CHA A:HEM601 4.9 46.0 1.0 C11 A:XRD602 5.0 58.0 1.0

J.Wang, C.D.Buchman, J.Seetharaman, D.J.Miller, A.D.Huber, J.Wu, S.C.Chai, E.Garcia-Maldonado, W.C.Wright, J.Chenge, T.Chen. Unraveling the Structural Basis of Selective Inhibition of Human Cytochrome P450 3A5. J.Am.Chem.Soc. 2021.
ISSN: ESSN 1520-5126
PubMed: 34648292
DOI: 10.1021/JACS.1C07066