Chlorine in PDB 5ibp: Caspase 3 V266M

All present enzymatic activity of Caspase 3 V266M:
3.4.22.56;

The structure of Caspase 3 V266M, PDB code: 5ibp 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)	33.68 / 1.38
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.568, 84.464, 96.201, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 17.4

The binding sites of Chlorine atom in the Caspase 3 V266M (pdb code 5ibp). 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 V266M, PDB code: 5ibp:

Chlorine binding site 1 out of 1 in the Caspase 3 V266M


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Caspase 3 V266M within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl6 b:43.2 occ:1.00 CL1 B:0QE6 0.0 43.2 1.0 C1 B:0QE6 1.8 28.5 1.0 O A:HOH578 2.4 34.3 1.0 C B:ASP5 2.8 33.5 1.0 O B:ASP5 3.0 19.3 1.0 SG A:CYS163 3.3 15.9 1.0 CB A:CYS163 3.6 12.8 1.0 O A:HOH524 3.8 26.4 1.0 CD1 A:TYR204 4.0 15.7 1.0 CE1 A:TYR204 4.0 17.9 1.0 CA B:ASP5 4.1 20.5 1.0 O A:GLY122 4.3 15.8 1.0 N B:ASP5 4.3 18.4 1.0 ND1 A:HIS121 4.5 23.9 1.0 C B:VAL4 4.7 16.6 1.0 O B:VAL4 4.8 18.1 1.0 O B:HOH204 4.8 37.9 1.0 CG2 B:VAL4 4.8 17.5 1.0 O A:GLY165 4.9 16.6 1.0 O A:HOH576 5.0 29.6 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