PDB Entry (2pfe) |
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PDB ID: 2pfe | Resolution: 1.44 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 17543987 | DOI: 10.1016/j.jmb.2007.04.078 | |
Protein |
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Protein Name: Streptogrisin C. Serine peptidase. MEROPS family S01A | |
Uniprot ID/ACC: Q47SP5 (Q47SP5_THEFY) | Organism: Thermobifida fusca (strain YX) |
Gene Symbol: Tfu_0484 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: AEBSF | ||
Canonical SMILES: NCCc1ccc(cc1)S(F)(=O)=O | ||
Standard InChI: InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 | ||
HET Code: AES | PubChem: 1701 | |
DrugBank: DB07347 | ChEMBL: CHEMBL1096339 | |
Molecular Formula: C8H10FNO2S | Mol. Weight: 203.04163 | logP: 0.846 |
HBD: 1 | HBA: 3 | |
#Rotatable Bonds: 3 | TPSA: 60.16 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Sulfonylation | SER 195 | B | 19.53 | - | Sulfonyl Halide |
Binding Affinity |
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