Chlorine in PDB 4qug: Caspase-3 M61A

All present enzymatic activity of Caspase-3 M61A:
3.4.22.56;

The structure of Caspase-3 M61A, PDB code: 4qug was solved by C.Cade, P.D.Swartz, S.H.Mackenzie, A.C.Clark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.66 / 1.92
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	108.227, 96.387, 68.794, 90.00, 126.81, 90.00
R / Rfree (%)	15.2 / 18.9

The binding sites of Chlorine atom in the Caspase-3 M61A (pdb code 4qug). 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 Caspase-3 M61A, PDB code: 4qug:

Chlorine binding site 1 out of 1 in the Caspase-3 M61A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Caspase-3 M61A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:35.7 occ:1.00 O A:HOH402 2.7 14.0 1.0 OD2 A:ASP169 2.8 17.3 1.0 CD2 A:TYR203 3.3 18.1 1.0 CG C:GLU190 3.3 17.6 1.0 CE2 A:TYR203 3.4 15.0 1.0 CG A:TYR203 3.4 15.4 1.0 CZ A:TYR203 3.5 19.6 1.0 CB C:GLU190 3.5 16.3 1.0 CD1 A:TYR203 3.6 15.0 1.0 CB A:ASP169 3.6 18.6 1.0 CE1 A:TYR203 3.6 18.9 1.0 CG A:ASP169 3.6 20.0 1.0 CG2 A:ILE262 3.7 13.8 1.0 CB A:ALA200 3.8 15.4 1.0 CB A:TYR203 4.2 15.0 1.0 OH A:TYR203 4.3 21.3 1.0 N A:ILE262 4.4 12.6 1.0 O A:HOH464 4.6 23.9 1.0 CD C:GLU190 4.6 26.6 1.0 CA A:ASP169 4.8 16.6 1.0 CA C:GLU190 4.8 13.9 1.0 N C:GLU190 4.8 18.6 1.0 OD1 A:ASP169 4.8 21.0 1.0 N A:ALA200 4.9 16.4 1.0 CB A:ILE262 4.9 13.5 1.0 O A:ILE262 4.9 15.1 1.0 CA A:ALA200 4.9 14.3 1.0 CB C:PRO188 5.0 14.6 1.0

C.Cade, P.Swartz, S.H.Mackenzie, A.C.Clark. Modifying Caspase-3 Activity By Altering Allosteric Networks. Biochemistry 2014.
ISSN: ISSN 0006-2960
PubMed: 25343534
DOI: 10.1021/BI500874K