Chlorine in PDB 2xu4: Cathepsin L with A Nitrile Inhibitor

All present enzymatic activity of Cathepsin L with A Nitrile Inhibitor:
3.4.22.15;

The structure of Cathepsin L with A Nitrile Inhibitor, PDB code: 2xu4 was solved by D.W.Banner, J.M.Benz, W.Haap, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.68 / 1.12
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	85.362, 85.362, 50.212, 90.00, 90.00, 120.00
R / Rfree (%)	14.036 / 16.725

The structure of Cathepsin L with A Nitrile Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Cathepsin L with A Nitrile Inhibitor (pdb code 2xu4). 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 Cathepsin L with A Nitrile Inhibitor, PDB code: 2xu4:

Chlorine binding site 1 out of 1 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1221 b:20.3 occ:1.00 CL2 A:DJT1221 0.0 20.3 1.0 C16 A:DJT1221 1.7 17.1 1.0 C17 A:DJT1221 2.6 19.5 1.0 C15 A:DJT1221 2.7 15.2 1.0 H17 A:DJT1221 2.7 18.6 1.0 H12 A:DJT1221 2.9 14.2 1.0 O22 A:DJT1221 3.0 15.4 1.0 O A:HOH2104 3.2 18.4 1.0 S14 A:DJT1221 3.3 14.7 1.0 CD1 A:LEU69 3.3 13.5 0.3 CE A:MET70 3.4 15.1 1.0 H A:MET70 3.5 13.9 1.0 C12 A:DJT1221 3.5 14.1 1.0 HA A:LEU69 3.6 13.8 0.3 HA A:LEU69 3.6 14.6 0.7 SD A:MET70 3.7 14.1 1.0 C18 A:DJT1221 3.9 19.1 1.0 O A:HOH2244 3.9 20.1 1.0 C20 A:DJT1221 4.0 16.6 1.0 CD2 A:LEU69 4.0 17.0 0.7 HB3 A:LEU69 4.1 17.2 0.7 CB A:ALA135 4.2 13.7 1.0 N A:MET70 4.3 14.9 1.0 HB3 A:LEU69 4.3 14.6 0.3 HB2 A:MET70 4.3 14.3 1.0 O A:HOH2102 4.3 27.8 1.0 CA A:LEU69 4.4 15.5 0.7 CA A:LEU69 4.4 14.3 0.3 C19 A:DJT1221 4.4 19.1 1.0 H11A A:DJT1221 4.5 12.8 1.0 C11 A:DJT1221 4.5 13.4 1.0 CB A:ALA214 4.6 15.8 1.0 O A:ALA214 4.6 16.1 1.0 CG A:LEU69 4.6 15.9 0.3 CB A:LEU69 4.6 17.7 0.7 CB A:LEU69 4.6 14.6 0.3 O23 A:DJT1221 4.6 15.8 1.0 H18 A:DJT1221 4.7 19.4 1.0 C13 A:DJT1221 4.7 13.7 1.0 H13 A:DJT1221 4.8 13.3 1.0 H20 A:DJT1221 4.9 16.3 1.0 H11 A:DJT1221 4.9 14.8 1.0 HA A:ALA135 4.9 14.2 1.0 C A:LEU69 4.9 14.1 0.3 C A:LEU69 4.9 13.8 0.7 CG A:LEU69 4.9 17.2 0.7 H A:ASP71 4.9 14.8 1.0 O A:HOH2103 5.0 33.2 1.0 CB A:MET70 5.0 13.1 1.0 CG A:MET70 5.0 13.5 1.0

L.A.Hardegger, B.Kuhn, B.Spinnler, L.Anselm, R.Ecabert, M.Stihle, B.Gsell, R.Thoma, J.Diez, J.Benz, J.M.Plancher, G.Hartmann, D.W.Banner, W.Haap, F.Diederich. Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl. V. 50 314 2011.
ISSN: ISSN 1433-7851
PubMed: 21184410
DOI: 10.1002/ANIE.201006781