PDB Entry (3s3q)
PDB ID: 3s3q Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21832058 DOI: 10.1074/jbc.M111.271304
Protein
Protein Name: Cathepsin B1 isotype 1
Uniprot ID/ACC: Q8MNY2 (Q8MNY2_SCHMA) Organism: Schistosoma mansoni (Blood fluke)
Gene Symbol: cb1.1 Gene ID: 8355619
Protein Class: HYDROLASE
Ligand
Ligand Name:   K11017
Canonical SMILES:   C1COCCN1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCc2ccccc2)/C=C/S(=O)(=O)c3ccccc3
Standard InChI:   InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26+/m1/s1
HET Code:   C1P PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C28H37N3O5S Mol. Weight:   527.2454 logP:   3.5481
HBD:   2 HBA:   5
#Rotatable Bonds:   11 TPSA:   104.81
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 100 A 17.04 14.11 Vinyl Sulfonyl
Binding Affinity
Database Name Value
PDBBind IC50 : 1.71 nM