Bromine 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:

Chlorine

(Cl)

1 atom

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where determined in the Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C, PDB code: 3pdf:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br442 b:19.2 occ:0.60 BR14 A:LXV442 0.0 19.2 0.6 C12 A:LXV442 1.9 22.6 1.0 C11 A:LXV442 2.8 22.5 1.0 C13 A:LXV442 2.8 22.4 1.0 CD A:PRO279 3.6 15.7 1.0 O A:HOH503 3.7 22.4 1.0 CB A:ALA349 3.7 17.6 1.0 CD2 A:PHE278 3.7 17.0 1.0 O A:HOH660 3.8 37.6 1.0 CB A:ALA382 3.9 17.2 1.0 CE2 A:PHE278 4.0 17.3 1.0 C10 A:LXV442 4.1 22.2 1.0 C8 A:LXV442 4.1 22.1 1.0 O A:GLY277 4.3 16.6 1.0 CG A:PRO279 4.4 16.0 1.0 CG A:PHE278 4.5 16.5 1.0 CL A:CL443 4.6 15.4 1.0 CA A:PHE278 4.6 16.2 1.0 C9 A:LXV442 4.6 22.2 1.0 CA A:ALA382 4.7 17.2 1.0 CD1 A:ILE429 4.8 15.9 1.0 N A:PRO279 4.8 15.9 1.0 CB A:PHE278 4.9 16.4 1.0 CZ A:PHE278 5.0 16.8 1.0

Bromine binding site 2 out of 2 in the Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C within 5.0Å range: probe atom residue distance (Å) B Occ A:Br442 b:24.3 occ:0.60 BR15 A:LXV442 0.0 24.3 0.6 C9 A:LXV442 1.9 22.2 1.0 C10 A:LXV442 2.8 22.2 1.0 C8 A:LXV442 2.9 22.1 1.0 N6 A:LXV442 3.1 23.4 1.0 S7 A:LXV442 3.4 23.0 1.0 O A:HOH716 3.4 35.4 1.0 O16 A:LXV442 3.4 22.5 1.0 O A:HOH623 3.5 38.8 1.0 OD2 A:ASP1 3.5 30.1 1.0 O A:HOH514 3.6 27.7 1.0 O A:HOH536 3.7 20.8 1.0 C2 A:LXV442 3.7 23.2 1.0 O A:HOH573 3.8 19.7 1.0 O A:THR379 3.8 18.4 1.0 CG A:ASP1 4.0 28.8 1.0 C11 A:LXV442 4.1 22.5 1.0 C13 A:LXV442 4.2 22.4 1.0 CE2 A:TYR64 4.2 17.2 1.0 OD1 A:ASP1 4.4 32.5 1.0 CZ A:PHE278 4.5 16.8 1.0 CA A:ASN380 4.6 18.3 1.0 CB A:ASP1 4.6 27.3 1.0 OH A:TYR64 4.6 16.8 1.0 C12 A:LXV442 4.6 22.6 1.0 CZ A:TYR64 4.7 16.8 1.0 C3 A:LXV442 4.8 23.0 1.0 C1 A:LXV442 4.8 23.4 1.0 O17 A:LXV442 4.8 22.3 1.0 C A:THR379 4.8 18.5 1.0 CD2 A:TYR64 4.9 16.7 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.