PDB Entry (3ioq)
PDB ID: 3ioq Resolution: 1.87 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Cysteine proteinase
Uniprot ID/ACC: Q84XA1 (Q84XA1_VASCU) Organism: Vasconcellea cundinamarcensis (Mountain papaya) (Carica candamarcensis)
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   E64
Canonical SMILES:   CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(O)=O)C(=O)NCCCCNC(N)=N
Standard InChI:   InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1
HET Code:   E64 PubChem:   439487
DrugBank:   - ChEMBL:   CHEMBL1458713
Molecular Formula:   C15H27N5O5 Mol. Weight:   357.20123 logP:   -1.25123
HBD:   6 HBA:   5
#Rotatable Bonds:   11 TPSA:   169.93
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening CYS 25 A 18.46 14.88 Epoxide
Binding Affinity
-