Chlorine in PDB 3pdf: Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C

All present enzymatic activity of Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C:
3.4.14.1;

The structure of Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C, PDB code: 3pdf was solved by B.Zhao, D.Laine, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.41 / 1.85
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	85.084, 88.784, 114.554, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21

The structure of Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C (pdb code 3pdf). 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 Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C, PDB code: 3pdf:

Chlorine binding site 1 out of 1 in the Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl443 b:15.4 occ:1.00 O A:HOH503 3.1 22.4 1.0 OH A:TYR323 3.1 14.9 1.0 N A:TYR280 3.3 15.2 1.0 CB A:TYR280 3.5 15.1 1.0 CE1 A:TYR323 3.6 14.9 1.0 CG2 A:VAL431 3.6 17.5 1.0 CD A:PRO279 3.7 15.7 1.0 CB A:PHE278 3.7 16.4 1.0 N A:PRO279 3.7 15.9 1.0 CZ A:TYR323 3.8 14.8 1.0 CD2 A:PHE278 3.9 17.0 1.0 C A:PHE278 4.0 15.9 1.0 CA A:TYR280 4.0 15.1 1.0 CD1 A:ILE429 4.0 15.9 1.0 CG1 A:ILE429 4.1 16.2 1.0 CA A:PHE278 4.1 16.2 1.0 C A:PRO279 4.3 15.4 1.0 CG A:PHE278 4.3 16.5 1.0 CA A:PRO279 4.3 15.7 1.0 CB A:PRO279 4.3 15.7 1.0 CG A:PRO279 4.5 16.0 1.0 BR14 A:LXV442 4.6 19.2 0.6 O A:PHE278 4.7 15.8 1.0 CD1 A:TYR323 4.8 14.9 1.0 CB A:VAL431 4.8 16.9 1.0 CG A:TYR280 4.9 15.2 1.0

D.Laine, M.Palovich, P.Mccleland, E.Petitjean, I.Delhom, H.Xie, J.Deng, G.Lin, R.Davis, A.Jolit, N.Nevins, J.Villa, J.Schneck. Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C To Be Published.