PDB Entry (6ity)
PDB ID: 6ity Resolution: 2.14 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:   SULBACTAM
Canonical SMILES:   CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Standard InChI:   InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
HET Code:   TSL PubChem:   130313
DrugBank:   DB09324 ChEMBL:   CHEMBL403
Molecular Formula:   C8H11NO5S Mol. Weight:   233.0358 logP:   -0.795
HBD:   1 HBA:   4
#Rotatable Bonds:   1 TPSA:   91.75
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 70 A 8.79 - Beta-Lactam
Binding Affinity
-