PDB Entry (6rqz) |
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PDB ID: 6rqz | Resolution: 1.53 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32605368 | DOI: 10.1021/jacs.0c03880 | |
Protein |
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Protein Name: Alpha-mannosidase 2 | |
Uniprot ID/ACC: Q24451 (MAN2_DROME) | Organism: Drosophila melanogaster (Fruit fly) |
Gene Symbol: alphaManIIa | Gene ID: 41126 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Manno-epi-cyclophellitol aziridine | ||
Canonical SMILES: OC[C@@H]([C@@H]([C@@H]12)N2)[C@@H](O)[C@H](O)[C@@H]1O | ||
Standard InChI: InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3-,4-,5+,6+,7-/m0/s1 | ||
HET Code: KGH | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C7H13NO4 | Mol. Weight: 175.08446 | logP: -2.9684 |
HBD: 5 | HBA: 5 | |
#Rotatable Bonds: 1 | TPSA: 102.86 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Aziridine Opening | ASP 204 | A | 16.2 | -5.41 | Aziridine |
Binding Affinity |
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