PDB Entry (5hla) |
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PDB ID: 5hla | Resolution: 2.36 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 27899450 | DOI: 10.1074/jbc.M116.718403 | |
Protein |
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Protein Name: Penicillin-binding protein 1B | |
Uniprot ID/ACC: P02919 (PBPB_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: mrcB | Gene ID: 57731411 |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: CENTA | ||
Canonical SMILES: O=[N+]([O-])c1ccc(cc1C(=O)[O-])SCC(CS2)=C(C(=O)[O-])N([C@H]23)C(=O)[C@H]3NC(=O)Cc4cccs4 | ||
Standard InChI: InChI=1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t16-,19-/m1/s1 | ||
HET Code: 63U | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C21H15N3O8S3-2 | Mol. Weight: 533.00323 | logP: -0.2415 |
HBD: 1 | HBA: 11 | |
#Rotatable Bonds: 9 | TPSA: 172.81 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 510 | A | 16.97 | - | Beta-Lactam |
Binding Affinity |
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