PDB Entry (6qbu)
PDB ID: 6qbu Resolution: 1.38 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32176480 DOI: 10.1021/acschembio.0c00090
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:   LMC188
Canonical SMILES:   CC1(C)C(=O)N(S1(=O)=O)Cc2cn(nn2)Cc3ccc(Cl)cc3
Standard InChI:   InChI=1S/C14H15ClN4O3S/c1-14(2)13(20)19(23(14,21)22)9-12-8-18(17-16-12)7-10-3-5-11(15)6-4-10/h3-6,8H,7,9H2,1-2H3
HET Code:   HVZ PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C14H15ClN4O3S Mol. Weight:   354.05533 logP:   1.4304
HBD:   0 HBA:   6
#Rotatable Bonds:   4 TPSA:   85.16
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Ring Opening SER 195 A 18.26 - Beta-Sultam
Binding Affinity
-