PDB Entry (2exa) |
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PDB ID: 2exa | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16411754 | DOI: 10.1021/bi051533t | |
Protein |
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Protein Name: D-alanyl-D-alanine carboxypeptidase DacB | |
Uniprot ID/ACC: P24228 (DACB_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: dacB | Gene ID: 57728546 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Faropenem | ||
Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C(O)=O | ||
Standard InChI: InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1 | ||
HET Code: DGF | PubChem: 65894 | |
DrugBank: DB12190 | ChEMBL: CHEMBL556262 | |
Molecular Formula: C12H15NO5S | Mol. Weight: 285.0671 | logP: 0.3737 |
HBD: 2 | HBA: 5 | |
#Rotatable Bonds: 3 | TPSA: 87.07 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 62 | A | 21.94 | - | Beta-Lactam |
Binding Affinity |
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