Chlorine in PDB 4eha: Allosteric Modulation of Caspase-3 Through Mutagenesis

All present enzymatic activity of Allosteric Modulation of Caspase-3 Through Mutagenesis:
3.4.22.56;

The structure of Allosteric Modulation of Caspase-3 Through Mutagenesis, PDB code: 4eha was solved by J.Walters, J.L.Schipper, P.D.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)	24.16 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	109.908, 96.768, 69.783, 90.00, 127.19, 90.00
R / Rfree (%)	19.8 / 23.3

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

Chlorine binding site 1 out of 2 in the Allosteric Modulation of Caspase-3 Through Mutagenesis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Allosteric Modulation of Caspase-3 Through Mutagenesis within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl6 b:26.9 occ:1.00 CL1 F:0QE6 0.0 26.9 1.0 C1 F:0QE6 1.8 25.2 1.0 O A:HOH482 2.4 40.9 1.0 C F:ASP5 2.8 31.0 1.0 O A:HOH457 3.1 41.4 1.0 O F:ASP5 3.1 18.3 1.0 SG A:CYS163 3.3 19.1 1.0 CB A:CYS163 3.6 15.1 1.0 O A:HOH366 3.7 25.6 1.0 CE1 A:TYR204 3.8 18.6 1.0 CD1 A:TYR204 3.9 14.4 1.0 CA F:ASP5 4.2 18.6 1.0 O A:GLY122 4.2 17.4 1.0 N F:ASP5 4.5 14.0 1.0 ND1 A:HIS121 4.6 23.2 1.0 O A:HOH407 4.6 28.5 1.0 O A:GLY165 4.7 15.7 1.0 C F:VAL4 4.9 18.3 1.0 CG2 F:VAL4 4.9 18.8 1.0 O F:VAL4 4.9 19.9 1.0

Chlorine binding site 2 out of 2 in the Allosteric Modulation of Caspase-3 Through Mutagenesis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Allosteric Modulation of Caspase-3 Through Mutagenesis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl6 b:24.6 occ:1.00 CL1 B:0QE6 0.0 24.6 1.0 C1 B:0QE6 1.8 27.4 1.0 C B:ASP5 2.8 29.9 1.0 O B:ASP5 3.1 15.4 1.0 O C:HOH466 3.4 43.5 1.0 SG C:CYS163 3.4 17.5 1.0 CB C:CYS163 3.6 15.5 1.0 O C:HOH368 3.6 18.6 1.0 CE1 C:TYR204 3.9 19.4 1.0 CD1 C:TYR204 4.0 17.5 1.0 O C:GLY122 4.2 14.0 1.0 CA B:ASP5 4.2 17.8 1.0 N B:ASP5 4.5 13.2 1.0 ND1 C:HIS121 4.5 19.9 1.0 CE C:MET61 4.6 29.6 0.5 O C:HOH350 4.7 30.6 1.0 O C:GLY165 4.7 17.9 1.0 C B:VAL4 5.0 19.1 1.0

J.Walters, J.L.Schipper, P.Swartz, C.Mattos, A.C.Clark. Allosteric Modulation of Caspase 3 Through Mutagenesis. Biosci.Rep. V. 32 401 2012.
ISSN: ISSN 0144-8463
PubMed: 22607239
DOI: 10.1042/BSR20120037