PDB Entry (4wz4) |
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PDB ID: 4wz4 | Resolution: 1.05 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 27622821 | DOI: 10.1021/acsinfecdis.5b00031 | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | IC50 : 360 nM |