PDB Entry (6j2k)
PDB ID: 6j2k Resolution: 1.44 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31709791 DOI: 10.1021/acsinfecdis.9b00345
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: C8CP57 (C8CP57_ECOLX) Organism: Escherichia coli
Gene Symbol: blaCTXM64 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   CLAVULANATE
Canonical SMILES:   OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
Standard InChI:   InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
HET Code:   ISS PubChem:   5280980
DrugBank:   DB00766 ChEMBL:   CHEMBL777
Molecular Formula:   C8H9NO5 Mol. Weight:   199.04807 logP:   -1.0956
HBD:   2 HBA:   4
#Rotatable Bonds:   2 TPSA:   87.07
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 70 A 9.96 - Beta-Lactam
Binding Affinity
-