PDB Entry (1fr6)
PDB ID: 1fr6 Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 2300174 DOI: 10.1038/343284a0
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q46041 (Q46041_CITFR) Organism: Citrobacter freundii
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Aztreonam
Canonical SMILES:   C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O
Standard InChI:   InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
HET Code:   AZR PubChem:   5459211
DrugBank:   DB00355 ChEMBL:   CHEMBL410081
Molecular Formula:   C13H17N5O8S2 Mol. Weight:   435.05185 logP:   -1.1725
HBD:   4 HBA:   10
#Rotatable Bonds:   7 TPSA:   201.58
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 64 A 14.04 - Beta-Lactam
Binding Affinity
Database Name Value
BindingDB IC50 : 6 nM