Chlorine in PDB 4fea: Crystal Structure of Caspase-7 in Complex with Allosteric Inhibitor

All present enzymatic activity of Crystal Structure of Caspase-7 in Complex with Allosteric Inhibitor:
3.4.22.60;

The structure of Crystal Structure of Caspase-7 in Complex with Allosteric Inhibitor, PDB code: 4fea was solved by V.Kabaleeswaran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.83 / 3.79
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.720, 88.720, 185.660, 90.00, 90.00, 120.00
R / Rfree (%)	23.6 / 28.6

The structure of Crystal Structure of Caspase-7 in Complex with Allosteric Inhibitor also contains other interesting chemical elements:

Copper

(Cu)

2 atoms

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

Chlorine binding site 1 out of 2 in the Crystal Structure of Caspase-7 in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Caspase-7 in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:0.4 occ:1.00 CL1 A:0TE701 0.0 0.4 1.0 CU1 A:0TE701 2.3 1.0 1.0 SG A:CYS290 3.0 95.5 1.0 N1 A:0TE701 3.3 0.9 1.0 C1 A:0TE701 3.3 0.1 1.0 S1 A:0TE701 3.4 0.5 1.0 CB A:TYR223 3.7 93.6 1.0 O A:TYR223 4.2 0.6 1.0 N3 A:0TE701 4.3 0.0 1.0 CB A:CYS290 4.3 90.3 1.0 C5 A:0TE701 4.7 0.6 1.0 N A:CYS290 4.7 0.7 1.0 C2 A:0TE701 4.7 0.3 1.0 CA A:TYR223 4.8 0.0 1.0 C A:TYR223 4.8 0.8 1.0 C12 A:0TE701 4.9 0.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Caspase-7 in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Caspase-7 in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:0.1 occ:1.00 CL1 B:0TE701 0.0 0.1 1.0 CU1 B:0TE701 2.3 0.1 1.0 C1 B:0TE701 3.3 0.7 1.0 N1 B:0TE701 3.3 0.4 1.0 S1 B:0TE701 3.4 0.5 1.0 CB B:TYR223 4.0 69.7 1.0 SG B:CYS290 4.1 0.1 1.0 N3 B:0TE701 4.3 0.9 1.0 C5 B:0TE701 4.6 0.4 1.0 C2 B:0TE701 4.7 0.7 1.0 C12 B:0TE701 4.9 0.8 1.0

T.Feldman, V.Kabaleeswaran, S.B.Jang, C.Antczak, H.Djaballah, H.Wu, X.Jiang. A Class of Allosteric Caspase Inhibitors Identified By High-Throughput Screening. Mol.Cell V. 47 585 2012.
ISSN: ISSN 1097-2765
PubMed: 22795132
DOI: 10.1016/J.MOLCEL.2012.06.007