Chlorine in PDB 5ibc: Caspase 3 V266I

All present enzymatic activity of Caspase 3 V266I:
3.4.22.56;

The structure of Caspase 3 V266I, PDB code: 5ibc was solved by J.J.Maciag, S.H.Mackenzie, M.B.Tucker, J.L.Schipper, P.D.Swartz, A.C.Clark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.98 / 1.66
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.591, 84.325, 96.617, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.8

The structure of Caspase 3 V266I also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Caspase 3 V266I (pdb code 5ibc). 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 V266I, PDB code: 5ibc:

Chlorine binding site 1 out of 1 in the Caspase 3 V266I


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Caspase 3 V266I within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl994 b:21.6 occ:1.00 CL1 B:0QE994 0.0 21.6 1.0 C1 B:0QE994 1.8 23.3 1.0 O B:HOH1109 2.4 37.1 1.0 C B:ASP993 2.9 27.7 1.0 O B:ASP993 3.1 14.4 1.0 SG A:CYS163 3.3 15.0 1.0 O A:HOH513 3.5 21.3 1.0 CB A:CYS163 3.5 12.7 1.0 CE1 A:TYR204 3.7 16.3 1.0 CD1 A:TYR204 3.8 12.0 1.0 CA B:ASP993 4.2 14.6 1.0 O A:GLY122 4.2 14.7 1.0 N B:ASP993 4.5 12.3 1.0 ND1 A:HIS121 4.6 20.5 1.0 O A:GLY165 4.7 15.7 1.0 C B:VAL992 4.9 11.4 1.0 O B:VAL992 4.9 14.6 1.0

J.J.Maciag, S.H.Mackenzie, M.B.Tucker, J.L.Schipper, P.Swartz, A.C.Clark. Tunable Allosteric Library of Caspase-3 Identifies Coupling Between Conserved Water Molecules and Conformational Selection. Proc.Natl.Acad.Sci.Usa V. 113 E6080 2016.
ISSN: ESSN 1091-6490
PubMed: 27681633
DOI: 10.1073/PNAS.1603549113