Chlorine in PDB 7qbn: Structure of Cathepsin K in Complex with the Azadipeptide Nitrile Inhibitor GU1303

All present enzymatic activity of Structure of Cathepsin K in Complex with the Azadipeptide Nitrile Inhibitor GU1303:
3.4.22.38;

The structure of Structure of Cathepsin K in Complex with the Azadipeptide Nitrile Inhibitor GU1303, PDB code: 7qbn was solved by J.Benysek, M.Busa, M.Mares, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.50 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.009, 76.2, 32.87, 90, 90, 90
R / Rfree (%)	14.3 / 16.7

The binding sites of Chlorine atom in the Structure of Cathepsin K in Complex with the Azadipeptide Nitrile Inhibitor GU1303 (pdb code 7qbn). 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 Structure of Cathepsin K in Complex with the Azadipeptide Nitrile Inhibitor GU1303, PDB code: 7qbn:

Chlorine binding site 1 out of 1 in the Structure of Cathepsin K in Complex with the Azadipeptide Nitrile Inhibitor GU1303


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Cathepsin K in Complex with the Azadipeptide Nitrile Inhibitor GU1303 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:11.0 occ:0.91 O A:HOH473 3.2 14.8 1.0 N A:MET68 3.2 9.8 1.0 N A:THR69 3.5 10.5 1.0 CB A:TYR67 3.6 10.8 1.0 CB A:MET68 3.8 9.5 1.0 CA A:TYR67 3.8 9.8 1.0 CA A:MET68 3.9 9.5 1.0 C A:TYR67 3.9 9.9 1.0 CE A:MET68 3.9 11.2 1.0 OG1 A:THR69 3.9 13.5 1.0 CG2 A:THR69 3.9 12.7 1.0 CD1 A:TYR67 4.0 14.0 1.0 C9 A:9ZG301 4.0 12.8 1.0 SD A:MET68 4.1 10.1 0.9 CD2 A:LEU209 4.2 23.9 1.0 C A:MET68 4.2 10.1 1.0 CG A:TYR67 4.2 12.6 1.0 CB A:THR69 4.3 11.8 1.0 C8 A:9ZG301 4.5 12.6 1.0 CA A:THR69 4.5 11.7 1.0 O A:HOH645 4.6 30.6 1.0 CG A:MET68 4.6 9.7 1.0 CG A:LEU209 4.7 19.9 1.0 OG A:SER211 4.9 11.3 1.0 O A:TYR67 4.9 9.4 1.0

J.Benysek, M.Busa, P.Rubesova, J.Fanfrlik, M.Lepsik, J.Brynda, Z.Matouskova, U.Bartz, M.Horn, M.Gutschow, M.Mares. Highly Potent Inhibitors of Cathepsin K with A Differently Positioned Cyanohydrazide Warhead: Structural Analysis of Binding Mode to Mature and Zymogen-Like Enzymes. J Enzyme Inhib Med Chem V. 37 515 2022.
ISSN: ESSN 1475-6374
PubMed: 35144520
DOI: 10.1080/14756366.2021.2024527