PDB Entry (3mzd)
PDB ID: 3mzd Resolution: 1.9 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:   cloxacillin
Canonical SMILES:   Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl
Standard InChI:   InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
HET Code:   CXV PubChem:   6098
DrugBank:   DB01147 ChEMBL:   CHEMBL891
Molecular Formula:   C19H18ClN3O5S Mol. Weight:   435.06558 logP:   2.54872
HBD:   2 HBA:   6
#Rotatable Bonds:   4 TPSA:   112.74
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 44 A 21.12 - Beta-Lactam
Binding Affinity
-