PDB Entry (6smg) Download |
||
Visualizer: MichelaNGLo |
||
PDB ID: 6smg | Resolution: 3.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31911601 | DOI: 10.1038/s41467-019-13936-2 | |
Protein |
|
Protein Name: Genome polyprotein | |
Protein Class: VIRAL PROTEIN | |
Uniprot ID/ACC: Q9QF31 (POLG_CX16T) | Organism: Coxsackievirus A16 |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 573.632 | Depth: 47.0264 |
Hydrophobicity: 0.739362 | Drug Score: 0.0754419 |
Pocket Similarity: Calculate |
Ligand |
||
Ligand Name: SPHINGOSINE | ||
HET ID: SPH | PubChem: 444299 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CCCCCCCCCCCCCC=CC(C(CO)N)O | ||
Standard InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3 | ||
Molecular Formula: C18H37NO2 | Mol. Weight: 299.49188 | Heavy Atoms: 21 |
Charge: 0 | Is Chiral: True | logP: 4.6245 |
HBD: 3 | HBA: 3 | TPSA: 66.48 |
#Bonds: 20 | #Rotatable Bonds: 15 | Shape Complexity: 0.8888889 |
Stereocomplexity: 0.11111111 | Ligand Type: Small Molecule |
Binding Affinity |
||
- |