PDB Entry (1qd6)
PDB ID: 1qd6 Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 10537112 DOI: 10.1038/44890
Protein
Protein Name: Phospholipase A1
Uniprot ID/ACC: P0A921 (PA1_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: pldA Gene ID: 58462159
Protein Class: TRANSFERASE
Ligand
Ligand Name:   hexadecane sulfonyl fluoride
Canonical SMILES:   CCCCCCCCCCCCCCCCS(F)(=O)=O
Standard InChI:   InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
HET Code:   HDS PubChem:   3572
DrugBank:   DB02035 ChEMBL:   CHEMBL94809
Molecular Formula:   C16H33FO2S Mol. Weight:   308.21854 logP:   5.767
HBD:   0 HBA:   2
#Rotatable Bonds:   15 TPSA:   34.14
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Sulfonylation SER 144 C 16.43 - Sulfonyl Halide
Binding Affinity
-