PDB Entry (1bul)
PDB ID: 1bul Resolution: 1.89 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Imipenem-hydrolyzing beta-lactamase
Uniprot ID/ACC: P52663 (BLAN_ENTCL) Organism: Enterobacter cloacae
Gene Symbol: nmcA Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   6ALPHA-(HYDROXYPROPYL)PENICILLANATE
Canonical SMILES:   CC(C)(O)[C@@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C11H17NO4S/c1-10(2,16)5-7(13)12-6(9(14)15)11(3,4)17-8(5)12/h5-6,8,16H,1-4H3,(H,14,15)/t5-,6-,8+/m0/s1
HET Code:   AP3 PubChem:   100918655
DrugBank:   - ChEMBL:   -
Molecular Formula:   C11H17NO4S Mol. Weight:   259.08783 logP:   0.5204
HBD:   2 HBA:   4
#Rotatable Bonds:   2 TPSA:   77.84
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 70 A 17.05 - Beta-Lactam
Binding Affinity
-