PDB Entry (1qgf)
PDB ID: 1qgf Resolution: 1.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: 10387042 DOI: 10.1021/bi990098y
Protein
Protein Name: Chymotrypsin-like elastase family member 1
Uniprot ID/ACC: P00772 (CELA1_PIG) Organism: Sus scrofa (Pig)
Gene Symbol: CELA1 Gene ID: 396766
Protein Class: HYDROLASE
Ligand
Ligand Name:   (3S,4S)‐4‐ethyl‐1‐(4‐methylbenzenesulfonyl)‐5‐oxopyrrolidine‐3‐carboxylic acid
Canonical SMILES:   [H][C@]1(CN(C(=O)[C@@]1([H])CC)S(=O)(=O)c1ccc(C)cc1)C(O)=O
Standard InChI:   InChI=1S/C14H17NO5S/c1-3-11-12(14(17)18)8-15(13(11)16)21(19,20)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
HET Code:   TPX PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C14H17NO5S Mol. Weight:   311.08273 logP:   1.25292
HBD:   1 HBA:   4
#Rotatable Bonds:   4 TPSA:   91.75
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Ring Opening SER 195 A 25.99 - Gamma-Lactam
Binding Affinity
-