PDB Entry (3whs)
PDB ID: 3whs Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24531494 DOI: 10.1107/S1399004713031222
Protein
Protein Name: Glutathione hydrolase proenzyme
Uniprot ID/ACC: P54422 (GGT_BACSU) Organism: Bacillus subtilis (strain 168)
Gene Symbol: ggt Gene ID: 940001
Protein Class: HYDROLASE
Ligand
Ligand Name:   ACIVICIN
Canonical SMILES:   N[C@@H]([C@@H]1CC(Cl)=NO1)C(O)=O
Standard InChI:   InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
HET Code:   AVN PubChem:   294641
DrugBank:   - ChEMBL:   CHEMBL1231101
Molecular Formula:   C5H7ClN2O3 Mol. Weight:   178.01453 logP:   -0.2605
HBD:   2 HBA:   4
#Rotatable Bonds:   2 TPSA:   84.91
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution THR 403 B 15.91 - Imidoyl Halide
Binding Affinity
-