PDB Entry (4wz4)
PDB ID: 4wz4 Resolution: 1.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: 27622821 DOI: 10.1021/acsinfecdis.5b00031
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P24735 (AMPC_PSEAE) Organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)
Gene Symbol: ampC Gene ID: 878149
Protein Class: HYDROLASE
Ligand
Ligand Name:   {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
Canonical SMILES:   Cc1c2[C@@H](CC(O)=O)OB(O)c2cc(Oc2nc(N)ns2)c1C
Standard InChI:   InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1
HET Code:   3VU PubChem:   137348183
DrugBank:   - ChEMBL:   CHEMBL4470848
Molecular Formula:   C13H14BN3O5S Mol. Weight:   335.0747 logP:   0.76294
HBD:   3 HBA:   8
#Rotatable Bonds:   4 TPSA:   127.79
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 90 A 12.83 - Boronic Acid
Binding Affinity
Database Name Value
PDBBind IC50 : 360 nM