PDB Entry (2xgi) |
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PDB ID: 2xgi | Resolution: 1.3 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21085740 | DOI: 10.1039/c0mb00204f | |
Protein |
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Protein Name: Beta-amylase | |
Uniprot ID/ACC: P16098 (AMYB_HORVU) | Organism: Hordeum vulgare (Barley) |
Gene Symbol: BMY1 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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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: EBQ | 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 184 | A | 30.79 | 7.21 | Epoxide |
Binding Affinity |
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