PDB Entry (2wke)
PDB ID: 2wke Resolution: 2.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19919161 DOI: 10.1021/JA9051526
Protein
Protein Name: D-alanyl-D-alanine carboxypeptidase
Uniprot ID/ACC: P39045 (DAC_ACTSP) Organism: Actinomadura sp. (strain R39)
Gene Symbol: dac Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   6-beta-Iodopenicillanate
Canonical SMILES:   CC1(C)S[C@@H]2[C@H](I)C(=O)N2[C@H]1C(O)=O
Standard InChI:   InChI=1S/C8H10INO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
HET Code:   BIY PubChem:   121940
DrugBank:   - ChEMBL:   -
Molecular Formula:   C8H10INO3S Mol. Weight:   326.94263 logP:   0.9369
HBD:   1 HBA:   3
#Rotatable Bonds:   1 TPSA:   57.61
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 49 A 20.31 - Beta-Lactam
Binding Affinity
-