PDB Entry (6sxv)
PDB ID: 6sxv Resolution: 1.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32053363 DOI: 10.1021/jacs.9b11351
Protein
Protein Name: Intracellular exo-alpha-(1->5)-L-arabinofuranosidase
Uniprot ID/ACC: Q9XBQ3 (IABF_GEOSE) Organism: Geobacillus stearothermophilus (Bacillus stearothermophilus)
Gene Symbol: abfA Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Alpha-L-arabino-cyclophellitol aziridine
Canonical SMILES:   OC[C@@H]1[C@H]2N[C@H]2[C@H](O)[C@H]1O
Standard InChI:   InChI=1S/C6H11NO3/c8-1-2-3-4(7-3)6(10)5(2)9/h2-10H,1H2/t2-,3-,4-,5+,6+/m1/s1
HET Code:   LXE PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C6H11NO3 Mol. Weight:   145.0739 logP:   -2.3293
HBD:   4 HBA:   4
#Rotatable Bonds:   1 TPSA:   82.63
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Aziridine Opening GLU 294 A 24.0 7.7 Aziridine
Binding Affinity
-