PDB Entry (2ex9)
PDB ID: 2ex9 Resolution: 1.65 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16411754 DOI: 10.1021/bi051533t
Protein
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
Ligand Name:   penicillin V
Canonical SMILES:   CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O
Standard InChI:   InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
HET Code:   35P PubChem:   6869
DrugBank:   DB00417 ChEMBL:   CHEMBL615
Molecular Formula:   C16H18N2O5S Mol. Weight:   350.09363 logP:   0.6971
HBD:   2 HBA:   5
#Rotatable Bonds:   5 TPSA:   95.94
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 62 A 16.38 - Beta-Lactam
Binding Affinity
-