PDB Entry (1j12)
PDB ID: 1j12 Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 12761294 DOI: 10.1093/jb/mvg061
Protein
Protein Name: Beta-amylase
Uniprot ID/ACC: P36924 (AMYB_BACCE) Organism: Bacillus cereus
Gene Symbol: spoII Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   alpha-EBG
Canonical SMILES:   C1O[C@H]1CCO[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO
Standard InChI:   InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1
HET Code:   EBG PubChem:   5288150
DrugBank:   DB02645 ChEMBL:   CHEMBL1232465
Molecular Formula:   C10H18O7 Mol. Weight:   250.10526 logP:   -2.4082
HBD:   4 HBA:   7
#Rotatable Bonds:   5 TPSA:   111.91
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening GLU 172 A 26.63 7.39 Epoxide
Binding Affinity
-