PDB Entry (5w13) |
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PDB ID: 5w13 | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 29144725 | DOI: 10.1021/acsinfecdis.7b00153 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: Q6DRA1 (Q6DRA1_ACIBA) | Organism: Acinetobacter baumannii |
Gene Symbol: - | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID | ||
Canonical SMILES: OB(O)[C@@H](NC(=O)Cc1cccs1)c1cccc(c1)C(O)=O | ||
Standard InChI: InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1 | ||
HET Code: SM2 | PubChem: 5289377 | |
DrugBank: DB08551 | ChEMBL: CHEMBL257468 | |
Molecular Formula: C14H14BNO5S | Mol. Weight: 319.06857 | logP: 0.8583 |
HBD: 4 | HBA: 5 | |
#Rotatable Bonds: 6 | TPSA: 106.86 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 64 | A | 17.8 | - | Boronic Acid |
Binding Affinity |
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Database Name | Value |
PDBBind | Ki : 22 nM |