Chlorine in PDB 8f78: Compound 1 Bound to Procaspase-6

All present enzymatic activity of Compound 1 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 1 Bound to Procaspase-6, PDB code: 8f78 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)	85.40 / 2.65
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	102.277, 102.277, 321.648, 90, 90, 120
R / Rfree (%)	16.4 / 20.7

The structure of Compound 1 Bound to Procaspase-6 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Compound 1 Bound to Procaspase-6 (pdb code 8f78). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Compound 1 Bound to Procaspase-6, PDB code: 8f78:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Compound 1 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 1 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:73.9 occ:1.00 N A:LYS291 3.5 91.5 1.0 CA A:PRO290 3.8 90.7 1.0 C A:LEU81 3.9 69.2 1.0 O A:LEU81 3.9 73.1 1.0 N A:GLY82 4.1 66.1 1.0 CA A:GLY82 4.2 74.3 1.0 C A:PRO290 4.2 90.4 1.0 NH2 A:ARG44 4.3 65.9 1.0 O A:ASP80 4.3 79.2 1.0 CG A:LYS291 4.4 78.6 1.0 CB A:PRO290 4.5 85.1 1.0 CB A:LYS291 4.5 85.6 1.0 CA A:LEU81 4.5 75.7 1.0 ND2 A:ASN293 4.5 136.4 1.0 CA A:LYS291 4.6 89.1 1.0 O A:LYS291 4.6 84.2 1.0 O A:PHE289 4.9 86.5 1.0 N A:PRO290 5.0 89.3 1.0

Chlorine binding site 2 out of 4 in the Compound 1 Bound to Procaspase-6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Compound 1 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:94.7 occ:1.00 O D:HOH439 3.2 65.7 1.0 ND2 D:ASN125 3.4 100.0 1.0 C21 C:2J6301 3.5 62.9 0.5 N22 C:2J6301 3.5 65.2 0.5 N7 C:2J6301 3.7 50.9 0.5 C8 C:2J6301 3.9 43.9 0.5 OE2 C:GLU214 4.0 83.4 1.0 C19 C:2J6301 4.1 70.4 0.5 NE2 D:GLN137 4.2 74.7 1.0 N18 C:2J6301 4.3 75.4 0.5 CL D:CL302 4.4 107.7 1.0 C10 C:2J6301 4.5 43.8 0.5 C9 C:2J6301 4.7 43.4 0.5 CE1 C:TYR198 4.7 68.4 1.0 CG D:ASN125 4.7 87.8 1.0 O D:HOH440 4.8 66.0 1.0 C17 C:2J6301 4.8 68.8 0.5 C20 C:2J6301 4.8 61.5 0.5 C4 C:2J6301 4.9 56.6 0.5

Chlorine binding site 3 out of 4 in the Compound 1 Bound to Procaspase-6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Compound 1 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:107.7 occ:1.00 O A:HOH430 3.0 81.5 1.0 OE2 D:GLU135 3.3 104.2 1.0 NE2 D:GLN137 3.9 74.7 1.0 CD D:GLU135 4.0 95.3 1.0 ND2 D:ASN125 4.1 100.0 1.0 CD D:GLN137 4.3 74.6 1.0 CG D:GLU135 4.4 91.2 1.0 CL D:CL301 4.4 94.7 1.0 OE2 C:GLU214 4.6 83.4 1.0 OE1 D:GLN137 4.6 65.4 1.0 CG D:ASN125 4.8 87.8 1.0 OE1 D:GLU135 4.9 77.1 1.0 CG D:GLN137 4.9 74.0 1.0

Chlorine binding site 4 out of 4 in the Compound 1 Bound to Procaspase-6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Compound 1 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl303 b:75.9 occ:1.00 O C:HOH440 2.9 67.7 1.0 O C:HOH424 2.9 56.3 1.0 OD1 D:ASP146 3.3 124.7 1.0 N D:ASP146 3.5 101.1 1.0 CG D:ASP146 3.6 121.1 1.0 N D:GLY145 3.7 86.7 1.0 OH C:TYR216 3.9 98.8 1.0 CG D:LYS144 3.9 90.2 1.0 CA D:GLY145 4.0 93.7 1.0 OD2 D:ASP146 4.0 109.8 1.0 CB D:ASP146 4.1 114.7 1.0 C D:GLY145 4.2 94.8 1.0 CB D:LYS144 4.3 83.0 1.0 CA D:ASP146 4.3 108.5 1.0 C D:LYS144 4.4 84.9 1.0 CA D:LYS144 4.8 86.0 1.0 CE C:LYS273 4.8 106.3 1.0 NZ C:LYS273 4.9 94.4 1.0 CZ C:TYR216 4.9 102.8 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.