PDB Entry (2bkl)
PDB ID: 2bkl Resolution: 1.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 15738423 DOI: 10.1073/PNAS.0408286102
Protein
Protein Name: Prolyl endopeptidase Pep
Uniprot ID/ACC: Q9X5N2 (Q9X5N2_MYXXA) Organism: Myxococcus xanthus
Gene Symbol: pep Gene ID: 41359426
Protein Class: HYDROLASE
Ligand
Ligand Name:   Z-ALA PROLINAL
Canonical SMILES:   c1ccccc1COC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=O
Standard InChI:   InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
HET Code:   ZAH PubChem:   122623
DrugBank:   DB03535 ChEMBL:   CHEMBL79993
Molecular Formula:   C18H22N2O4 Mol. Weight:   330.15796 logP:   1.9775
HBD:   0 HBA:   4
#Rotatable Bonds:   4 TPSA:   66.92
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization SER 533 A 20.77 - Aldehyde
Binding Affinity
-