Chlorine in PDB 8f97: Compound 5 Bound to Procaspase-6

All present enzymatic activity of Compound 5 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 5 Bound to Procaspase-6, PDB code: 8f97 was solved by P.Fan, Y.Zhao, A.R.Renslo, M.R.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.96 / 2.32
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	102.66, 102.66, 322.767, 90, 90, 120
R / Rfree (%)	17.9 / 21

The structure of Compound 5 Bound to Procaspase-6 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Compound 5 Bound to Procaspase-6 (pdb code 8f97). 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 Compound 5 Bound to Procaspase-6, PDB code: 8f97:

Chlorine binding site 1 out of 1 in the Compound 5 Bound to Procaspase-6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Compound 5 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:86.9 occ:1.00 O D:HOH437 3.3 66.8 1.0 N D:LYS291 3.4 67.0 1.0 CA D:PRO290 3.8 68.4 1.0 O D:LEU81 3.8 61.5 1.0 C D:LEU81 3.9 58.5 1.0 CG D:LYS291 4.1 75.2 1.0 C D:PRO290 4.1 69.0 1.0 CB D:LYS291 4.1 70.6 1.0 NH2 D:ARG44 4.1 63.9 1.0 N D:GLY82 4.2 60.0 1.0 CA D:GLY82 4.2 60.9 1.0 CA D:LYS291 4.3 74.7 1.0 O D:ASP80 4.4 60.4 1.0 CB D:PRO290 4.5 69.3 1.0 CA D:LEU81 4.5 58.0 1.0 O D:LYS291 4.6 69.4 1.0 O D:PHE289 4.6 59.2 1.0 N D:PRO290 4.8 65.3 1.0 CD D:LYS291 4.8 69.6 1.0 CZ D:ARG44 5.0 56.8 1.0

P.Fan, Y.Zhao, A.R.Renslo, M.R.Arkin. A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions To Be Published.