Chlorine in PDB 6ic7: Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 3

All present enzymatic activity of Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 3:
3.4.14.1;

The structure of Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 3, PDB code: 6ic7 was solved by M.Hakansson, D.T.Logan, B.Korkmaz, A.Lesner, M.Wysocka, A.Gieldon, F.Gauthier, D.Jenne, C.Lauritzen, J.Pedersen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.23 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	87.365, 87.549, 115.004, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 20.3

The binding sites of Chlorine atom in the Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 3 (pdb code 6ic7). 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 Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 3, PDB code: 6ic7:

Chlorine binding site 1 out of 1 in the Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:13.9 occ:1.00 N B:TYR280 3.2 11.5 1.0 OH B:TYR323 3.3 11.0 1.0 O C:HOH538 3.3 18.4 1.0 CB B:TYR280 3.6 10.9 1.0 CE1 B:TYR323 3.6 9.8 1.0 CG2 C:VAL431 3.6 16.2 1.0 CB B:PHE278 3.7 10.6 1.0 CD B:PRO279 3.7 11.2 1.0 N B:PRO279 3.7 10.5 1.0 CZ B:TYR323 3.8 10.1 1.0 CD1 C:ILE429 3.8 13.8 1.0 CD2 B:PHE278 3.9 10.8 1.0 C B:PHE278 4.0 11.0 1.0 CA B:TYR280 4.0 10.5 1.0 CA B:PHE278 4.1 10.8 1.0 CG1 C:ILE429 4.2 13.3 1.0 C B:PRO279 4.2 10.9 1.0 CB B:PRO279 4.3 10.9 1.0 CA B:PRO279 4.3 11.0 1.0 CG B:PHE278 4.3 10.5 1.0 CG B:PRO279 4.5 10.9 1.0 O B:PHE278 4.7 11.2 1.0 CD1 B:TYR323 4.8 10.2 1.0 CB C:VAL431 4.9 15.2 1.0 CG B:TYR280 4.9 10.4 1.0 CG2 A:ILE63 5.0 11.5 1.0

B.Korkmaz, A.Lesner, M.Wysocka, A.Gieldon, M.Hakansson, F.Gauthier, D.T.Logan, D.E.Jenne, C.Lauritzen, J.Pedersen. Structure-Based Design and in Vivo Anti-Arthritic Activity Evaluation of A Potent Dipeptidyl Cyclopropyl Nitrile Inhibitor of Cathepsin C. Biochem. Pharmacol. V. 164 349 2019.
ISSN: ISSN 1873-2968
PubMed: 30978322
DOI: 10.1016/J.BCP.2019.04.006