Chlorine in PDB 6ic5: Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 2

All present enzymatic activity of Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 2:
3.4.14.1;

The structure of Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 2, PDB code: 6ic5 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)	27.51 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	86.975, 88.329, 115.183, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 19.8

The binding sites of Chlorine atom in the Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 2 (pdb code 6ic5). 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 2, PDB code: 6ic5:

Chlorine binding site 1 out of 1 in the Human Cathepsin-C in Complex with Dipeptidyl Cyclopropyl Nitrile Inhibitor 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:10.4 occ:1.00 O C:HOH538 3.1 16.4 1.0 N B:TYR280 3.2 9.2 1.0 OH B:TYR323 3.3 9.8 1.0 N B:PRO279 3.6 9.2 1.0 CB B:PHE278 3.6 10.0 1.0 CE1 B:TYR323 3.6 9.1 1.0 CB B:TYR280 3.7 9.1 1.0 CD B:PRO279 3.7 9.7 1.0 CG2 C:VAL431 3.7 16.4 1.0 CZ B:TYR323 3.9 9.4 1.0 C B:PHE278 3.9 9.5 1.0 CD2 B:PHE278 4.0 10.3 1.0 CA B:PHE278 4.0 9.7 1.0 CD1 C:ILE429 4.0 11.5 1.0 CA B:TYR280 4.0 9.0 1.0 C34 B:HB5403 4.2 13.8 1.0 C B:PRO279 4.2 9.3 1.0 CG1 C:ILE429 4.2 10.9 1.0 CA B:PRO279 4.3 9.4 1.0 CG B:PHE278 4.3 10.3 1.0 CB B:PRO279 4.3 9.3 1.0 CG B:PRO279 4.6 9.6 1.0 O B:PHE278 4.6 9.7 1.0 C33 B:HB5403 4.7 12.9 1.0 CD1 B:TYR323 4.8 9.3 1.0 CB C:VAL431 4.9 15.1 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