PDB Entry (6sxv) |
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PDB ID: 6sxv | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32053363 | DOI: 10.1021/jacs.9b11351 | |
Protein |
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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 |
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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 |
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