PDB Entry (3s3q) |
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PDB ID: 3s3q | Resolution: 1.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21832058 | DOI: 10.1074/jbc.M111.271304 | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | IC50 : 1.71 nM |