PDB Entry (3dfl)
PDB ID: 3dfl Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 18922802 DOI: 10.1074/jbc.M805262200
Protein
Protein Name: Prostasin
Uniprot ID/ACC: Q16651 (PRSS8_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: PRSS8 Gene ID: 5652
Protein Class: HYDROLASE
Ligand
Ligand Name:   p-nitrophenyl guanidinobenzoate
Canonical SMILES:   NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Standard InChI:   InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17)
HET Code:   GBS PubChem:   30744
DrugBank:   - ChEMBL:   CHEMBL550687
Molecular Formula:   C14H12N4O4 Mol. Weight:   300.08585 logP:   2.11937
HBD:   3 HBA:   5
#Rotatable Bonds:   4 TPSA:   131.34
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Acyl Substitution SER 238 A 16.56 - Ester
Binding Affinity
-