Chlorine in PDB 6ex8: Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor

The structure of Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor, PDB code: 6ex8 was solved by U.Dietzel, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.03 / 1.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	31.830, 49.753, 67.569, 103.56, 98.89, 100.81
R / Rfree (%)	13.6 / 17.7

The structure of Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor (pdb code 6ex8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor, PDB code: 6ex8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:49.7 occ:1.00 CL1 A:C2K301 0.0 49.7 1.0 CBB A:C2K301 1.8 36.9 1.0 CBE A:C2K301 2.7 37.2 1.0 CD2 A:C2K301 2.8 32.2 1.0 OAX A:C2K301 2.8 37.0 1.0 O A:HOH543 3.5 20.3 1.0 CD2 A:LEU67 3.6 21.1 1.0 CE A:MET68 3.6 19.6 1.0 CB A:ALA138 3.6 19.0 1.0 SD A:MET68 4.0 17.9 1.0 CAK A:C2K301 4.1 33.4 1.0 CG A:C2K301 4.1 28.7 1.0 CAQ A:C2K301 4.2 33.8 1.0 CAO A:C2K301 4.2 34.7 1.0 CB A:ALA208 4.4 21.9 1.0 O A:HOH439 4.4 24.3 1.0 CD1 A:C2K301 4.6 32.2 1.0 N A:MET68 4.8 14.5 1.0 CG A:LEU67 4.8 20.8 1.0 CA A:ALA138 4.8 17.9 1.0 CB A:LEU67 4.9 18.4 1.0 CA A:LEU67 4.9 16.6 1.0 O A:ALA208 5.0 18.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:45.3 occ:1.00 CL1 B:C2K305 0.0 45.3 1.0 CBB B:C2K305 1.7 36.4 1.0 CD2 B:C2K305 2.7 31.9 1.0 CBE B:C2K305 2.7 34.4 1.0 O B:HOH526 2.7 25.1 1.0 OAX B:C2K305 2.9 35.8 1.0 CE B:MET68 3.5 19.5 1.0 CD2 B:LEU67 3.6 24.3 1.0 SD B:MET68 3.7 19.3 1.0 N B:MET68 3.9 15.7 1.0 CAK B:C2K305 3.9 33.2 1.0 CG B:C2K305 3.9 33.1 1.0 CB B:ALA138 4.0 18.2 1.0 O B:HOH455 4.0 24.1 1.0 CA B:LEU67 4.1 18.1 1.0 CB B:LEU67 4.2 20.2 1.0 CAQ B:C2K305 4.3 37.5 1.0 CD1 B:C2K305 4.4 30.9 1.0 CB B:ALA208 4.4 22.8 1.0 CG B:LEU67 4.5 22.7 1.0 C B:LEU67 4.5 16.3 1.0 CAO B:C2K305 4.6 39.6 1.0 CB B:MET68 4.8 16.5 1.0 O B:ALA208 4.9 21.9 1.0 CA B:MET68 5.0 15.5 1.0 CG B:MET68 5.0 16.6 1.0

M.Giroud, U.Dietzel, L.Anselm, D.Banner, A.Kuglstatter, J.Benz, J.B.Blanc, D.Gaufreteau, H.Liu, X.Lin, A.Stich, B.Kuhn, F.Schuler, M.Kaiser, R.Brun, T.Schirmeister, C.Kisker, F.Diederich, W.Haap. Repurposing A Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams As Potent Rhodesain and Trypanosoma Brucei Inhibitors. J. Med. Chem. V. 61 3350 2018.
ISSN: ISSN 1520-4804
PubMed: 29590750
DOI: 10.1021/ACS.JMEDCHEM.7B01869