PDB Entry (1qgf) |
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PDB ID: 1qgf | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 10387042 | DOI: 10.1021/bi990098y | |
Protein |
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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 |
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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 |
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