Fluorine 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:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Cathepsin L with A Nitrile Inhibitor (pdb code 2xu4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Cathepsin L with A Nitrile Inhibitor, PDB code: 2xu4:

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1221 b:31.7 occ:1.00 F35 A:DJT1221 0.0 31.7 1.0 C30 A:DJT1221 1.4 23.3 1.0 C31 A:DJT1221 2.4 25.4 1.0 C29 A:DJT1221 2.4 20.8 1.0 H31 A:DJT1221 2.6 25.1 1.0 H29 A:DJT1221 2.6 23.5 1.0 O A:HOH2093 3.3 34.5 1.0 OE1 A:GLU63 3.4 24.7 1.0 O A:HOH2095 3.4 18.4 0.5 C32 A:DJT1221 3.6 20.6 1.0 C34 A:DJT1221 3.6 19.9 1.0 CD2 A:LEU69 3.7 17.5 0.3 HG3 A:GLU63 3.9 18.4 1.0 CD A:GLU63 3.9 20.4 1.0 HA3 A:GLY68 4.1 15.4 1.0 C33 A:DJT1221 4.1 16.6 1.0 HG A:LEU69 4.2 17.9 0.7 CG A:GLU63 4.4 16.6 1.0 O A:GLY61 4.5 19.3 1.0 H32 A:DJT1221 4.5 21.4 1.0 H34 A:DJT1221 4.5 19.2 1.0 HE2 A:TYR72 4.5 23.1 1.0 OE2 A:GLU63 4.6 24.4 1.0 O A:HOH2096 4.6 26.9 1.0 CA A:GLY68 4.9 14.5 1.0 N A:GLY68 4.9 14.0 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