PDB Entry (4ba0)
PDB ID: 4ba0 Resolution: 1.85 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23132856 DOI: 10.1074/JBC.M112.416511
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:   5-fluoro-beta-D-glucopyranose
Canonical SMILES:   OC[C@]1(F)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O
Standard InChI:   InChI=1S/C6H11FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6-/m1/s1
HET Code:   5GF PubChem:   66563684
DrugBank:   - ChEMBL:   -
Molecular Formula:   C6H11FO6 Mol. Weight:   198.05397 logP:   -2.9242
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 412 A 20.08 10.67 Hemiacetal
Binding Affinity
-