PDB Entry (4wlc) |
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PDB ID: 4wlc | Resolution: 2.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25595454 | DOI: 10.1016/j.febslet.2015.01.005 | |
Protein |
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Protein Name: Glucan 1,6-alpha-glucosidase | |
Uniprot ID/ACC: Q99040 (DEXB_STRMU) | Organism: Streptococcus mutans serotype c (strain ATCC 700610 / UA159) |
Gene Symbol: dexB | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: beta-D-glucose | ||
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O | ||
Standard InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 | ||
HET Code: BGC | PubChem: 64689 | |
DrugBank: DB02379 | ChEMBL: CHEMBL1614854 | |
Molecular Formula: C6H12O6 | Mol. Weight: 180.06339 | logP: -3.2214 |
HBD: 5 | HBA: 6 | |
#Rotatable Bonds: 1 | TPSA: 110.38 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Acyl Substitution | ASP 194 | A | 15.09 | 9.33 | Hemiacetal |
Binding Affinity |
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- |