PDB Entry (3mze) |
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PDB ID: 3mze | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20726582 | DOI: 10.1021/bi100879m | |
Protein |
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Protein Name: D-alanyl-D-alanine carboxypeptidase DacA | |
Uniprot ID/ACC: P0AEB2 (DACA_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: dacA | Gene ID: 58462995 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: cefoxitin | ||
Canonical SMILES: CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O | ||
Standard InChI: InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1 | ||
HET Code: 1QL | PubChem: 441199 | |
DrugBank: DB01331 | ChEMBL: CHEMBL996 | |
Molecular Formula: C16H17N3O7S2 | Mol. Weight: 427.05078 | logP: 0.0986 |
HBD: 3 | HBA: 8 | |
#Rotatable Bonds: 7 | TPSA: 148.26 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 44 | A | 24.9 | - | Beta-Lactam |
Binding Affinity |
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