PDB Entry (1e36) |
||
| ||
PDB ID: 1e36 | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11023818 | DOI: 10.1042/0264-6021:3510335 | |
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‐nitrobenzenesulfonyl)‐5‐oxopyrrolidine‐3‐carboxylic acid | ||
Canonical SMILES: CC[C@H]1[C@@H](CN(C1=O)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O | ||
Standard InChI: InChI=1S/C13H14N2O7S/c1-2-10-11(13(17)18)7-14(12(10)16)23(21,22)9-5-3-8(4-6-9)15(19)20/h3-6,10-11H,2,7H2,1H3,(H,17,18)/t10-,11+/m0/s1 | ||
HET Code: TPY | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C13H14N2O7S | Mol. Weight: 342.0522 | logP: 0.8527 |
HBD: 1 | HBA: 6 | |
#Rotatable Bonds: 5 | TPSA: 134.89 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Ring Opening | SER 195 | B | 24.77 | - | Gamma-Lactam |
Binding Affinity |
||
- |