PDB Entry (5ty2) |
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PDB ID: 5ty2 | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30366985 | DOI: 10.1074/jbc.RA118.004952 | |
Protein |
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Protein Name: Penicillin-binding protein 4 | |
Uniprot ID/ACC: A0A0H2WY27 (A0A0H2WY27_STAAC) | Organism: Staphylococcus aureus (strain COL) |
Gene Symbol: pbp4 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Nafcillin | ||
Canonical SMILES: CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O | ||
Standard InChI: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 | ||
HET Code: NFF | PubChem: 8982 | |
DrugBank: DB00607 | ChEMBL: CHEMBL1443 | |
Molecular Formula: C21H22N2O5S | Mol. Weight: 414.12494 | logP: 2.4838 |
HBD: 2 | HBA: 5 | |
#Rotatable Bonds: 5 | TPSA: 95.94 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 75 | A | 29.14 | - | Beta-Lactam |
Binding Affinity |
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