PDB Entry (6p54) |
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PDB ID: 6p54 | Resolution: 1.83 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31362987 | DOI: 10.1074/jbc.RA119.009942 | |
Protein |
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Protein Name: Probable peptidoglycan D,D-transpeptidase PenA | |
Uniprot ID/ACC: P08149 (PBP2_NEIGO) | Organism: Neisseria gonorrhoeae |
Gene Symbol: penA | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Ceftriaxone | ||
Canonical SMILES: Nc1nc(cs1)/C(=N/OC)C(=O)N[C@H](C2=O)[C@H](N23)SCC(=C3C([O-])=O)CSc4nc(=O)c(=O)[n-]n4C | ||
Standard InChI: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-2/b24-8-/t9-,15-/m1/s1 | ||
HET Code: NZV | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C18H16N8O7S3-2 | Mol. Weight: 552.0315 | logP: -3.3169 |
HBD: 2 | HBA: 15 | |
#Rotatable Bonds: 8 | TPSA: 216.1 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 310 | A | 14.32 | - | Beta-Lactam |
Binding Affinity |
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