PDB Entry (5txi) |
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PDB ID: 5txi | Resolution: 1.6 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, putative | |
Uniprot ID/ACC: Q2G2X6 (Q2G2X6_STAA8) | Organism: Staphylococcus aureus (strain NCTC 8325 / PS 47) |
Gene Symbol: SAOUHSC_00646 | Gene ID: 3919938 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: ceftobiprole | ||
Canonical SMILES: Nc1nc(ns1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(\C=C3/CCN([C@@H]4CCNC4)C3=O)=C(N2C1=O)C(O)=O | ||
Standard InChI: InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1 | ||
HET Code: RB6 | PubChem: 135536952 | |
DrugBank: - | ChEMBL: CHEMBL407727 | |
Molecular Formula: C20H22N8O6S2 | Mol. Weight: 534.11035 | logP: -1.4422 |
HBD: 5 | HBA: 12 | |
#Rotatable Bonds: 6 | TPSA: 203.44 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Ring Opening | SER 75 | A | 28.69 | - | Beta-Sultam |
Binding Affinity |
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