PDB Entry (1ong)
PDB ID: 1ong Resolution: 1.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 14609325 DOI: 10.1021/bi034986b
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:   (5R)-(6Z)-6-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-ylmethylene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
Canonical SMILES:   OC(=O)C1=CN2[C@H](S1)\C(=C/c1cn3CCOCc3n1)C2=O
Standard InChI:   InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)5-9(21-12)13(18)19)3-7-4-15-1-2-20-6-10(15)14-7/h3-5,12H,1-2,6H2,(H,18,19)/b8-3-/t12-/m1/s1
HET Code:   WY4 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C13H11N3O4S Mol. Weight:   305.04703 logP:   0.6378
HBD:   1 HBA:   6
#Rotatable Bonds:   2 TPSA:   84.66
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 70 A 15.04 - Beta-Lactam
Binding Affinity
Database Name Value
PDBBind IC50 : 9 nM