Chlorine in PDB 6exq: 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: 6exq 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)	47.45 / 2.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	31.336, 50.176, 60.570, 105.28, 96.92, 99.03
R / Rfree (%)	17 / 25.5

The binding sites of Chlorine atom in the Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor (pdb code 6exq). 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: 6exq:
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:Cl302 b:65.4 occ:1.00 CL1 A:C2W302 0.0 65.4 1.0 CBA A:C2W302 1.8 65.5 1.0 CD2 A:C2W302 2.8 64.1 1.0 CBD A:C2W302 2.8 68.2 1.0 OAW A:C2W302 3.0 68.9 1.0 CD2 A:LEU67 3.4 46.7 1.0 CE A:MET68 3.7 43.3 1.0 CAO A:C2W302 3.8 69.9 1.0 CB A:ALA138 3.9 42.5 1.0 CG A:C2W302 4.1 65.9 1.0 CB A:ALA208 4.1 54.0 1.0 CAI A:C2W302 4.1 66.4 1.0 SD A:MET68 4.1 41.1 1.0 O A:HOH403 4.3 45.0 1.0 CB A:LEU67 4.3 45.5 1.0 CA A:LEU67 4.3 42.7 1.0 N A:MET68 4.4 41.7 1.0 CG A:LEU67 4.5 45.7 1.0 CD1 A:C2W302 4.6 66.7 1.0 C A:LEU67 4.9 43.2 1.0 O A:ALA208 5.0 54.0 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:Cl303 b:0.4 occ:1.00 CL1 B:C2W303 0.0 0.4 1.0 CBA B:C2W303 1.7 89.4 1.0 CD2 B:C2W303 2.6 88.0 1.0 CBD B:C2W303 2.7 89.6 1.0 OAW B:C2W303 3.0 84.3 1.0 CB B:ALA138 3.6 43.8 1.0 CD2 B:LEU67 3.7 48.8 1.0 CE B:MET68 3.7 37.5 1.0 CAO B:C2W303 3.7 76.9 1.0 SD B:MET68 3.8 37.9 1.0 O B:HOH447 3.9 24.1 1.0 CG B:C2W303 3.9 89.8 1.0 CAI B:C2W303 4.0 91.0 1.0 CA B:LEU67 4.4 41.3 1.0 CG B:LEU67 4.4 46.8 1.0 CD1 B:C2W303 4.5 89.9 1.0 N B:MET68 4.6 39.1 1.0 CB B:LEU67 4.6 45.0 1.0 CB B:ALA208 4.7 35.6 1.0 CA B:ALA138 4.9 41.8 1.0 O B:GLY66 5.0 41.4 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