PDB Entry (2pfe)
PDB ID: 2pfe Resolution: 1.44 Å Exp. Method: X-RAY DIFFRACTION
PMID: 17543987 DOI: 10.1016/j.jmb.2007.04.078
Protein
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
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
-