PDB Entry (1ewl)
PDB ID: 1ewl Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Cruzipain
Uniprot ID/ACC: P25779 (CYSP_TRYCR) Organism: Trypanosoma cruzi
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   WRR-99
Canonical SMILES:   CC(C)CCNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(O)=O
Standard InChI:   InChI=1S/C19H26N2O5/c1-12(2)10-11-20-17(22)14(9-8-13-6-4-3-5-7-13)21-18(23)15-16(26-15)19(24)25/h3-7,12,14-16H,8-11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t14-,15+,16+/m1/s1
HET Code:   R99 PubChem:   15453570
DrugBank:   - ChEMBL:   -
Molecular Formula:   C19H26N2O5 Mol. Weight:   362.18417 logP:   1.1183
HBD:   3 HBA:   4
#Rotatable Bonds:   10 TPSA:   108.03
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening CYS 25 A 19.38 14.07 Epoxide
Binding Affinity
-