PDB Entry (2p86)
PDB ID: 2p86 Resolution: 1.16 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Cysteine protease
Uniprot ID/ACC: Q95PM0 (Q95PM0_TRYBR) Organism: Trypanosoma brucei rhodesiense
Gene Symbol: rhodesain Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   K11002
Canonical SMILES:   C1COCCN1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccc4
Standard InChI:   InChI=1S/C31H35N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,18,23,27,29H,16-17,19-22,24H2,(H,32,35)(H,33,36)/b23-18+/t27-,29-/m0/s1
HET Code:   VS1 PubChem:   9829299
DrugBank:   - ChEMBL:   CHEMBL327624
Molecular Formula:   C31H35N3O5S Mol. Weight:   561.22974 logP:   3.7447
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 25 A 18.85 13.6 Vinyl Sulfonyl
Binding Affinity
-