PDB Entry (3a3i) |
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PDB ID: 3a3i | Resolution: 2.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19958776 | DOI: 10.1016/j.jmb.2009.11.055 | |
Protein |
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Protein Name: Penicillin-binding protein 4 | |
Uniprot ID/ACC: A8E0K8 (A8E0K8_HAEIF) | Organism: Haemophilus influenzae |
Gene Symbol: dacB | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: AMPICILLIN | ||
Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O | ||
Standard InChI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 | ||
HET Code: AIX | PubChem: 6249 | |
DrugBank: DB00415 | ChEMBL: CHEMBL174 | |
Molecular Formula: C16H19N3O4S | Mol. Weight: 349.10962 | logP: 0.3181 |
HBD: 3 | HBA: 5 | |
#Rotatable Bonds: 4 | TPSA: 112.73 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 69 | A | 12.66 | - | Beta-Lactam |
Binding Affinity |
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