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 |
||
- |