PDB Entry (1qz3)
PDB ID: 1qz3 Resolution: 2.3 Å Exp. Method: X-RAY DIFFRACTION
PMID: 14617621 DOI: 10.1074/jbc.M307738200
Protein
Protein Name: Hydrolase
Uniprot ID/ACC: Q7SIG1 (Q7SIG1_ALIAC) Organism: Alicyclobacillus acidocaldarius subsp. acidocaldarius (Bacillus acidocaldarius)
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
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 155 A 12.63 - Sulfonyl Halide
Binding Affinity
-