PDB Entry (1sue)
PDB ID: 1sue Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Subtilisin BPN'
Uniprot ID/ACC: P00782 (SUBT_BACAM) Organism: Bacillus amyloliquefaciens (Bacillus velezensis)
Gene Symbol: apr Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   DIISOPROPYL PHOSPHATE
Canonical SMILES:   CC(C)OP(O)(=O)OC(C)C
Standard InChI:   InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)
HET Code:   DFP PubChem:   74162
DrugBank:   - ChEMBL:   -
Molecular Formula:   C6H15O4P Mol. Weight:   182.0708 logP:   1.9368
HBD:   1 HBA:   3
#Rotatable Bonds:   4 TPSA:   55.76
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 221 A 12.64 - Phosphate
Binding Affinity
-