Chlorine in PDB 4qui: Caspase-3 F128AV266H

All present enzymatic activity of Caspase-3 F128AV266H:
3.4.22.56;

The structure of Caspase-3 F128AV266H, PDB code: 4qui 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)	33.87 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.285, 85.017, 68.994, 90.00, 125.77, 90.00
R / Rfree (%)	15 / 19.3

The binding sites of Chlorine atom in the Caspase-3 F128AV266H (pdb code 4qui). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Caspase-3 F128AV266H, PDB code: 4qui:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Caspase-3 F128AV266H


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Caspase-3 F128AV266H within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:30.3 occ:1.00 N A:GLY66 3.0 12.5 1.0 NZ A:LYS53 3.1 27.6 0.6 N A:ASP68 3.1 15.2 1.0 CB A:ASP68 3.4 20.6 1.0 N A:THR67 3.4 14.3 1.0 CE A:LYS53 3.5 23.4 0.6 CA A:GLY66 3.6 17.6 1.0 CG A:ASP68 3.6 29.2 1.0 C A:GLY66 3.6 17.3 1.0 OD2 A:ASP68 3.7 23.9 1.0 CD A:LYS53 3.8 21.5 0.4 CA A:ASP68 3.8 14.3 1.0 CD A:LYS53 3.9 21.9 0.6 C A:SER65 4.0 14.9 1.0 O A:HOH441 4.1 30.8 1.0 C A:THR67 4.2 14.6 1.0 CA A:SER65 4.2 14.5 1.0 NZ A:LYS53 4.2 23.6 0.4 OD1 A:ASP68 4.3 24.2 1.0 CA A:THR67 4.3 11.7 1.0 O A:GLY66 4.4 16.5 1.0 O A:ARG64 4.4 15.2 1.0 CG2 A:THR67 4.4 13.9 1.0 N A:VAL69 4.5 14.9 1.0 CE A:LYS53 4.6 21.3 0.4 C A:ASP68 4.7 13.7 1.0 CG A:LYS53 4.9 18.2 0.4 CG A:LYS53 5.0 18.1 0.6 CB A:THR67 5.0 15.9 1.0

Chlorine binding site 2 out of 2 in the Caspase-3 F128AV266H


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Caspase-3 F128AV266H within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:29.9 occ:1.00 N B:GLY66 3.1 15.6 1.0 NZ B:LYS53 3.1 37.5 1.0 N B:ASP68 3.2 14.0 1.0 CE B:LYS53 3.4 39.7 1.0 CB B:ASP68 3.4 18.1 1.0 N B:THR67 3.5 15.4 1.0 CG B:ASP68 3.6 26.1 1.0 CA B:GLY66 3.6 16.8 1.0 C B:GLY66 3.7 15.4 1.0 OD2 B:ASP68 3.7 24.3 1.0 CA B:ASP68 3.9 15.6 1.0 CD B:LYS53 4.0 22.8 1.0 O B:HOH484 4.1 28.5 1.0 C B:SER65 4.1 14.0 1.0 C B:THR67 4.2 13.0 1.0 OD1 B:ASP68 4.2 24.1 1.0 CA B:SER65 4.3 17.6 1.0 CA B:THR67 4.4 13.6 1.0 O B:GLY66 4.4 16.2 1.0 O B:ARG64 4.4 15.0 1.0 CG2 B:THR67 4.5 12.8 1.0 N B:VAL69 4.6 14.0 1.0 C B:ASP68 4.8 14.4 1.0 CG B:LYS53 4.9 19.7 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