Chlorine in PDB 2yjc: 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: 2yjc 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)	45.79 / 1.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.997, 57.504, 75.708, 90.00, 90.00, 90.00
R / Rfree (%)	14.546 / 18.362

The binding sites of Chlorine atom in the Cathepsin L with A Nitrile Inhibitor (pdb code 2yjc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cathepsin L with A Nitrile Inhibitor, PDB code: 2yjc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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:23.9 occ:1.00 CL2 A:4241221 0.0 23.9 1.0 C23 A:4241221 1.7 20.1 1.0 C33 A:4241221 2.6 25.9 1.0 C7 A:4241221 2.7 20.1 1.0 O18 A:4241221 3.0 20.1 1.0 O A:HOH2145 3.2 15.1 1.0 S1 A:4241221 3.2 18.5 1.0 CE A:MET70 3.5 14.8 1.0 C4 A:4241221 3.5 17.2 1.0 CD2 A:LEU69 3.6 19.1 1.0 H A:MET70 3.8 11.7 1.0 SD A:MET70 3.8 12.9 1.0 O A:HOH2283 3.9 18.5 1.0 HA A:LEU69 3.9 13.7 1.0 CB A:ALA135 3.9 18.1 1.0 C35 A:4241221 3.9 29.6 1.0 C29 A:4241221 3.9 22.3 1.0 CB A:ALA214 4.3 19.3 1.0 HB3 A:LEU69 4.3 14.8 1.0 O A:HOH2148 4.3 24.5 1.0 C34 A:4241221 4.4 28.6 1.0 C8 A:4241221 4.5 17.3 1.0 O A:ALA214 4.5 15.8 1.0 HB2 A:MET70 4.6 11.1 1.0 N A:MET70 4.6 11.9 1.0 O19 A:4241221 4.6 20.5 1.0 HA A:ALA135 4.7 15.8 1.0 CA A:LEU69 4.7 13.6 1.0 C9 A:4241221 4.8 16.0 1.0 CG A:LEU69 4.8 16.5 1.0 CB A:LEU69 4.8 14.5 1.0 CA A:ALA135 4.8 16.6 1.0

Chlorine binding site 2 out of 2 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 2 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1221 b:24.0 occ:1.00 CL3 A:4241221 0.0 24.0 1.0 C27 A:4241221 1.7 22.6 1.0 C31 A:4241221 2.7 22.4 1.0 C30 A:4241221 2.7 22.0 1.0 HA2 A:GLY68 2.8 13.5 1.0 O A:GLY61 3.0 17.2 1.0 HG3 A:GLU63 3.1 19.5 0.7 HG2 A:GLU63 3.3 18.9 0.3 HE2 A:TYR72 3.4 18.3 1.0 HA A:ASN62 3.4 14.2 1.0 O A:HOH2139 3.4 60.7 1.0 CA A:GLY68 3.8 13.5 1.0 CG A:GLU63 3.8 21.0 0.7 CD A:GLU63 3.8 29.3 0.7 HG3 A:GLU63 3.9 18.7 0.3 HB2 A:GLU63 4.0 18.0 0.7 C26 A:4241221 4.0 21.6 1.0 CG A:GLU63 4.0 19.3 0.3 H A:GLU63 4.0 14.8 0.3 OE2 A:GLU63 4.0 38.4 0.7 C25 A:4241221 4.0 21.8 1.0 H A:GLU63 4.0 14.7 0.7 HD2 A:TYR72 4.0 17.1 1.0 HB2 A:GLU63 4.1 17.2 0.3 C A:GLY61 4.1 15.1 1.0 HG A:LEU69 4.1 16.6 1.0 CE2 A:TYR72 4.2 20.0 1.0 N A:GLY68 4.2 14.1 1.0 CA A:ASN62 4.3 13.8 1.0 O A:GLY67 4.3 14.8 1.0 OE1 A:GLU63 4.3 33.1 0.7 N A:GLU63 4.3 15.1 0.3 N A:GLU63 4.3 14.9 0.7 HA3 A:GLY68 4.3 13.5 1.0 CB A:GLU63 4.4 18.4 0.7 C A:GLY67 4.4 14.9 1.0 C17 A:4241221 4.5 20.0 1.0 C A:GLY68 4.5 13.1 1.0 CD2 A:TYR72 4.5 17.3 1.0 CB A:GLU63 4.6 17.7 0.3 C A:ASN62 4.6 15.1 1.0 HG2 A:GLU63 4.6 21.6 0.7 N A:ASN62 4.7 14.1 1.0 H A:LEU69 4.7 12.9 1.0 H A:GLY68 4.7 14.0 1.0 OD1 A:ASN62 4.7 13.8 1.0 N A:LEU69 4.8 12.8 1.0

L.A.Hardegger, B.Kuhn, B.Spinnler, L.Anselm, R.Ecabert, M.Stihle, B.Gsell, R.Thoma, J.Diez, J.M.Benz, J.Plancher, G.Hartmann, Y.Isshiki, K.Morikami, N.Shimma, W.Haap, D.W.Banner, F.Diederich. Halogen Bonding at the Active Sites of Human Cathepsin L and MEK1 Kinase: Efficient Interactions in Different Environments. Chemmedchem V. 6 2048 2011.
ISSN: ISSN 1860-7179
PubMed: 21898833
DOI: 10.1002/CMDC.201100353