PDB Entry (3nsn)

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Visualizer: MichelaNGLo

PDB ID: 3nsn Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21106526 DOI: 10.1074/jbc.M110.184796
Protein
Protein Name: Beta-hexosaminidase
Protein Class: HYDROLASE
Uniprot ID/ACC: Q06GJ0 (Q06GJ0_OSTFU) Organism: Ostrinia furnacalis
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 873.792 Depth: 29.4089
Hydrophobicity: 0.70405 Drug Score: 0.50741
Pocket Similarity: Calculate
Ligand
Ligand Name:   2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose
HET ID:   TMX PubChem:   7788282
DrugBank:   - ChEMBL:   CHEMBL1236336
Canonical SMILES:   OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)[N+](C)(C)C
Standard InChI:   InChI=1S/C9H20NO5/c1-10(2,3)6-8(13)7(12)5(4-11)15-9(6)14/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6-,7-,8-,9-/m1/s1
Molecular Formula:   C9H20NO5+ Mol. Weight:   222.2588 Heavy Atoms:   15
Charge:   1 Is Chiral:   True logP:   -2.5075
HBD:   4 HBA:   5 TPSA:   90.15
#Bonds:   20 #Rotatable Bonds:   2 Shape Complexity:   1.0
Stereocomplexity:   0.5555556 Ligand Type:   Small Molecule
Binding Affinity
-