PDB Entry (6rqz)
PDB ID: 6rqz Resolution: 1.53 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32605368 DOI: 10.1021/jacs.0c03880
Protein
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
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
-