Chlorine in PDB 3pcx: Caspase-3 E246A, K242A Double Mutant

All present enzymatic activity of Caspase-3 E246A, K242A Double Mutant:
3.4.22.56;

The structure of Caspase-3 E246A, K242A Double Mutant, PDB code: 3pcx was solved by J.Walters, P.Swartz, C.Mattos, A.C.Clark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.936, 84.695, 96.213, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 21.3

The binding sites of Chlorine atom in the Caspase-3 E246A, K242A Double Mutant (pdb code 3pcx). 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 E246A, K242A Double Mutant, PDB code: 3pcx:

Chlorine binding site 1 out of 1 in the Caspase-3 E246A, K242A Double Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Caspase-3 E246A, K242A Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl6 b:39.6 occ:1.00 CL1 B:0QE6 0.0 39.6 1.0 C1 B:0QE6 1.8 28.3 1.0 C B:ASP5 2.7 26.2 1.0 O B:ASP5 3.0 22.1 1.0 O A:HOH393 3.0 39.9 1.0 O A:HOH513 3.1 37.1 1.0 SG A:CYS163 3.3 17.0 1.0 O A:HOH514 3.5 38.4 1.0 O A:HOH394 3.7 51.1 1.0 CB A:CYS163 3.7 14.3 1.0 CE1 A:TYR204 3.8 17.9 1.0 CD1 A:TYR204 3.9 16.1 1.0 CA B:ASP5 4.1 20.6 1.0 O A:GLY122 4.2 15.7 1.0 N B:ASP5 4.4 17.6 1.0 OE1 A:GLU123 4.5 34.8 1.0 ND1 A:HIS121 4.5 21.5 1.0 CG2 B:VAL4 4.7 17.0 1.0 C B:VAL4 4.7 16.9 1.0 O B:HOH304 4.7 34.6 1.0 O B:VAL4 4.8 18.6 1.0 O A:GLY165 4.9 16.2 1.0

J.Walters, P.Swartz, C.Mattos, A.C.Clark. Thermodynamic, Enzymatic and Structural Effects of Removing A Salt Bridge at the Base of Loop 4 in (Pro)Caspase-3. Arch.Biochem.Biophys. V. 508 31 2011.
ISSN: ISSN 0003-9861
PubMed: 21266160
DOI: 10.1016/J.ABB.2011.01.011