Chlorine in PDB 1shj: Caspase-7 in Complex with Dica Allosteric Inhibitor

The structure of Caspase-7 in Complex with Dica Allosteric Inhibitor, PDB code: 1shj was solved by J.A.Hardy, J.Lam, J.T.Nguyen, T.O'brien, J.A.Wells, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.097, 91.097, 184.465, 90.00, 90.00, 120.00
R / Rfree (%)	24.4 / 28.7

The binding sites of Chlorine atom in the Caspase-7 in Complex with Dica Allosteric Inhibitor (pdb code 1shj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Caspase-7 in Complex with Dica Allosteric Inhibitor, PDB code: 1shj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Caspase-7 in Complex with Dica Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Caspase-7 in Complex with Dica Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:64.0 occ:1.00 CL4 A:NXN401 0.0 64.0 1.0 C8 A:NXN401 1.8 55.9 1.0 C11 A:NXN401 2.7 52.5 1.0 C10 A:NXN401 2.8 54.5 1.0 O18 A:NXN401 3.0 54.5 1.0 CD1 A:ILE213 3.5 87.8 1.0 CB A:PHE221 3.7 35.8 1.0 CD1 A:TYR223 3.7 60.0 1.0 CG2 A:VAL292 3.9 38.0 1.0 CB A:TYR223 3.9 56.5 1.0 CG A:PHE221 4.0 32.5 1.0 C16 A:NXN401 4.0 50.5 1.0 C6 A:NXN401 4.1 51.7 1.0 CG A:TYR223 4.2 59.4 1.0 N1 A:NXN401 4.3 59.2 1.0 CG2 A:ILE213 4.3 89.2 1.0 CD2 A:PHE221 4.3 32.6 1.0 C9 A:NXN401 4.4 55.0 1.0 S19 A:NXN401 4.4 55.4 1.0 C5 A:NXN401 4.6 48.8 1.0 CB A:VAL292 4.6 39.9 1.0 CD1 A:PHE221 4.6 33.4 1.0 CE1 A:TYR223 4.7 61.5 1.0 CG1 A:ILE213 4.7 87.5 1.0 C12 A:NXN401 4.8 59.1 1.0

Chlorine binding site 2 out of 4 in the Caspase-7 in Complex with Dica Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Caspase-7 in Complex with Dica Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:58.7 occ:1.00 CL3 A:NXN401 0.0 58.7 1.0 C16 A:NXN401 1.8 50.5 1.0 C11 A:NXN401 2.7 52.5 1.0 C5 A:NXN401 2.7 48.8 1.0 CD A:PRO214 2.9 81.8 1.0 CG2 A:ILE159 3.4 58.6 1.0 CG A:PRO214 3.6 80.4 1.0 N A:LYS160 3.7 63.5 1.0 CA A:LYS160 3.7 65.7 1.0 CB A:LYS160 3.9 69.8 1.0 CE2 A:PHE221 3.9 35.2 1.0 C8 A:NXN401 4.0 55.9 1.0 CB A:ILE159 4.0 61.3 1.0 C6 A:NXN401 4.0 51.7 1.0 CZ A:PHE221 4.2 34.1 1.0 C A:ILE159 4.2 62.7 1.0 O A:LYS212 4.3 97.4 1.0 N A:PRO214 4.3 83.3 1.0 CA A:ILE213 4.4 88.6 1.0 C10 A:NXN401 4.5 54.5 1.0 CD2 A:PHE221 4.6 32.6 1.0 CG2 A:ILE213 4.7 89.2 1.0 O A:ILE159 4.7 64.5 1.0 CA A:ILE159 4.8 61.7 1.0 CG2 A:THR163 4.8 55.5 1.0 OG1 A:THR163 4.9 56.5 1.0 CB A:PRO214 4.9 80.2 1.0 C A:ILE213 4.9 84.9 1.0 CG A:LYS160 5.0 74.6 1.0

Chlorine binding site 3 out of 4 in the Caspase-7 in Complex with Dica Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Caspase-7 in Complex with Dica Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:62.8 occ:1.00 CL4 B:NXN401 0.0 62.8 1.0 C8 B:NXN401 1.8 55.3 1.0 C10 B:NXN401 2.7 56.4 1.0 C11 B:NXN401 2.8 51.5 1.0 O18 B:NXN401 2.9 54.5 1.0 CB B:PHE221 3.8 43.4 1.0 CG2 B:VAL292 3.9 33.3 1.0 N1 B:NXN401 4.0 56.6 1.0 CB B:TYR223 4.0 52.0 1.0 CD2 B:TYR223 4.0 61.4 1.0 C6 B:NXN401 4.0 55.7 1.0 C16 B:NXN401 4.1 52.2 1.0 S19 B:NXN401 4.1 54.4 1.0 CG B:PHE221 4.2 47.8 1.0 C9 B:NXN401 4.2 55.1 1.0 CG1 B:ILE213 4.2 84.0 1.0 CG B:TYR223 4.3 58.1 1.0 CD1 B:PHE221 4.5 49.8 1.0 CD1 B:ILE213 4.5 83.5 1.0 C5 B:NXN401 4.6 52.4 1.0 CB B:VAL292 4.6 38.2 1.0 C12 B:NXN401 4.6 58.1 1.0 CG2 B:ILE213 4.6 85.2 1.0 C15 B:NXN401 4.8 53.8 1.0 CD2 B:PHE221 4.9 49.9 1.0 CE2 B:TYR223 5.0 65.1 1.0 C14 B:NXN401 5.0 55.4 1.0 SG B:CYS290 5.0 59.2 1.0

Chlorine binding site 4 out of 4 in the Caspase-7 in Complex with Dica Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Caspase-7 in Complex with Dica Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:54.7 occ:1.00 CL3 B:NXN401 0.0 54.7 1.0 C16 B:NXN401 1.8 52.2 1.0 C11 B:NXN401 2.8 51.5 1.0 C5 B:NXN401 2.8 52.4 1.0 CD B:PRO214 3.2 84.7 1.0 CG2 B:ILE159 3.3 57.2 1.0 CG B:PRO214 3.6 84.3 1.0 CE1 B:PHE221 3.7 53.2 1.0 CZ B:PHE221 4.0 53.8 1.0 CA B:LYS160 4.0 63.8 1.0 N B:LYS160 4.0 61.9 1.0 C B:ILE159 4.0 60.2 1.0 O B:ILE159 4.0 61.3 1.0 C8 B:NXN401 4.0 55.3 1.0 C6 B:NXN401 4.1 55.7 1.0 CB B:ILE159 4.1 58.4 1.0 OG1 B:THR163 4.3 58.7 1.0 CB B:LYS160 4.4 68.2 1.0 CD1 B:PHE221 4.5 49.8 1.0 C10 B:NXN401 4.6 56.4 1.0 N B:PRO214 4.6 84.9 1.0 CG2 B:THR163 4.6 57.3 1.0 CA B:ILE159 4.7 59.7 1.0 CA B:ILE213 4.8 85.7 1.0 O B:LYS212 4.8 93.5 1.0 CE2 B:PHE221 4.8 51.0 1.0

J.A.Hardy, J.Lam, J.T.Nguyen, T.O'brien, J.A.Wells. Discovery of An Allosteric Site in the Caspases Proc.Natl.Acad.Sci.Usa V. 101 12461 2004.
ISSN: ISSN 0027-8424
PubMed: 15314233
DOI: 10.1073/PNAS.0404781101