PDB Entry (3opp)
PDB ID: 3opp Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21357298 DOI: 10.1128/AAC.01360-10
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:   SA2-13
Canonical SMILES:   C[C@]1(COC(=O)CCCC(O)=O)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Standard InChI:   InChI=1S/C13H17NO9S/c1-13(6-23-10(18)4-2-3-9(16)17)11(12(19)20)14-7(15)5-8(14)24(13,21)22/h8,11H,2-6H2,1H3,(H,16,17)(H,19,20)/t8-,11+,13+/m1/s1
HET Code:   SA2 PubChem:   16049891
DrugBank:   - ChEMBL:   -
Molecular Formula:   C13H17NO9S Mol. Weight:   363.0624 logP:   -1.0168
HBD:   2 HBA:   7
#Rotatable Bonds:   7 TPSA:   155.35
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 70 A 23.91 - Beta-Lactam
Binding Affinity
Database Name Value
PDBBind Ki : 530 nM