Chlorine in PDB 3kjq: Caspase 8 with Covalent Inhibitor

All present enzymatic activity of Caspase 8 with Covalent Inhibitor:
3.4.22.61;

The structure of Caspase 8 with Covalent Inhibitor, PDB code: 3kjq was solved by S.Kamtekar, W.Watt, B.C.Finzel, M.S.Harris, J.Blinn, Z.Wang, A.G.Tomasselli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.94 / 1.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	63.974, 63.974, 130.847, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 20.7

The binding sites of Chlorine atom in the Caspase 8 with Covalent Inhibitor (pdb code 3kjq). 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 8 with Covalent Inhibitor, PDB code: 3kjq:

Chlorine binding site 1 out of 1 in the Caspase 8 with Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Caspase 8 with Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl481 b:23.5 occ:1.00 CL1 A:B94481 0.0 23.5 1.0 C24 A:B94481 1.7 24.1 1.0 C23 A:B94481 2.7 24.1 1.0 C25 A:B94481 2.7 23.9 1.0 O B:THR467 3.5 8.0 1.0 OG1 B:THR467 3.6 10.5 0.5 C B:THR467 3.7 8.2 1.0 CG2 B:THR467 3.7 5.6 0.5 N B:PHE468 3.9 7.8 1.0 CA B:PHE468 3.9 7.6 1.0 C22 A:B94481 4.0 23.3 1.0 C26 A:B94481 4.0 24.4 1.0 CB B:THR467 4.0 8.0 0.5 CB B:LEU401 4.1 9.3 1.0 CB B:PHE399 4.1 8.4 1.0 CB B:THR467 4.2 8.8 0.5 C B:PHE468 4.2 7.6 1.0 N B:THR469 4.3 7.6 1.0 N B:LEU401 4.3 8.2 1.0 O B:PHE399 4.4 6.5 1.0 C21 A:B94481 4.5 23.9 1.0 CG2 B:THR469 4.5 7.0 1.0 CA B:THR467 4.6 7.8 0.5 C B:PHE399 4.6 7.6 1.0 CA B:THR467 4.6 8.6 0.5 OH A:TYR334 4.6 23.8 1.0 OG1 B:THR469 4.9 7.2 1.0 CA B:LEU401 4.9 8.8 1.0 C B:LEU400 4.9 7.9 1.0 O B:PHE468 4.9 8.4 1.0 N B:LEU400 4.9 7.6 1.0 CA B:LEU400 4.9 7.8 1.0 CD2 B:LEU401 5.0 10.3 1.0

Z.Wang, W.Watt, N.A.Brooks, M.S.Harris, J.Urban, D.Boatman, M.Mcmillan, M.Kahn, R.L.Heinrikson, B.C.Finzel, A.J.Wittwer, J.Blinn, S.Kamtekar, A.G.Tomasselli. Kinetic and Structural Characterization of Caspase-3 and Caspase-8 Inhibition By A Novel Class of Irreversible Inhibitors. Biochim.Biophys.Acta V.1804 1817 2010.
ISSN: ISSN 0006-3002
PubMed: 20580860
DOI: 10.1016/J.BBAPAP.2010.05.007