PDB Entry (4gd8)
PDB ID: 4gd8 Resolution: 1.6 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23145056 DOI: 10.1371/journal.pone.0049035
Protein
Protein Name: Beta-lactamase SHV-1
Uniprot ID/ACC: P0AD64 (BLA1_KLEPN) Organism: Klebsiella pneumoniae
Gene Symbol: bla Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   SA3-53
Canonical SMILES:   C[C@]1(COC(=O)NCCN)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O
Standard InChI:   InChI=1S/C17H20N4O7S/c1-17(9-28-16(25)20-7-5-18)12(15(23)24)21-13(22)11(14(21)29(17,26)27)8-10-4-2-3-6-19-10/h2-4,6,8,12,14H,5,7,9,18H2,1H3,(H,20,25)(H,23,24)/b11-8-/t12-,14+,17-/m0/s1
HET Code:   MXF PubChem:   49818406
DrugBank:   - ChEMBL:   -
Molecular Formula:   C17H20N4O7S Mol. Weight:   424.10526 logP:   -1.0415
HBD:   3 HBA:   8
#Rotatable Bonds:   6 TPSA:   168.99
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 70 A 16.45 - Beta-Lactam
Binding Affinity
-