PDB Entry (3mze)
PDB ID: 3mze Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20726582 DOI: 10.1021/bi100879m
Protein
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
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
-