PDB Entry (3a3i)
PDB ID: 3a3i Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19958776 DOI: 10.1016/j.jmb.2009.11.055
Protein
Protein Name: Penicillin-binding protein 4
Uniprot ID/ACC: A8E0K8 (A8E0K8_HAEIF) Organism: Haemophilus influenzae
Gene Symbol: dacB Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   AMPICILLIN
Canonical SMILES:   CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
Standard InChI:   InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
HET Code:   AIX PubChem:   6249
DrugBank:   DB00415 ChEMBL:   CHEMBL174
Molecular Formula:   C16H19N3O4S Mol. Weight:   349.10962 logP:   0.3181
HBD:   3 HBA:   5
#Rotatable Bonds:   4 TPSA:   112.73
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 69 A 12.66 - Beta-Lactam
Binding Affinity
-