PDB Entry (5npb)
PDB ID: 5npb Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28776021 DOI: 10.1021/acscentsci.7b00214
Protein
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
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
Database Name Value
PDBBind IC50 : 82 nM