PDB Entry (5npb) |
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PDB ID: 5npb | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28776021 | DOI: 10.1021/acscentsci.7b00214 | |
Protein |
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Protein Name: Oligosaccharide 4-alpha-D-glucosyltransferase | |
Uniprot ID/ACC: B3PEE6 (OL4AG_CELJU) | Organism: Cellvibrio japonicus (strain Ueda107) (Pseudomonas fluorescens subsp. cellulosa) |
Gene Symbol: agd31B | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 1,6-epi-cyclophellitol cyclosulfate | ||
Canonical SMILES: O1S(=O)(=O)O[C@H]([C@@H]12)[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | ||
Standard InChI: InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7+/m1/s1 | ||
HET Code: 93Z | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C7H12O8S | Mol. Weight: 256.0253 | logP: -3.28 |
HBD: 4 | HBA: 8 | |
#Rotatable Bonds: 1 | TPSA: 133.52 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Ring Opening | ASP 412 | A | 20.69 | 10.57 | Alpha-Cyclosulfate |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 82 nM |