PDB Entry (5a2d) Download |
||
Visualizer: MichelaNGLo |
||
PDB ID: 5a2d | Resolution: 1.98 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26792760 | DOI: 10.1042/BJ20151084 | |
Protein |
|
Protein Name: Betaine aldehyde dehydrogenase, chloroplastic | |
Protein Class: OXIDOREDUCTASE | |
Uniprot ID/ACC: P17202 (BADH_SPIOL) | Organism: Spinacia oleracea |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 96.512 | Depth: 16.931 |
Hydrophobicity: 0.780488 | Drug Score: 0.0899629 |
Pocket Similarity: Calculate |
Ligand |
||
Ligand Name: CHOLINE ION | ||
HET ID: CHT | PubChem: 305 | |
DrugBank: DB00122 | ChEMBL: CHEMBL920 | |
Canonical SMILES: OCC[N+](C)(C)C | ||
Standard InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 | ||
Molecular Formula: C5H14NO+ | Mol. Weight: 104.17076 | Heavy Atoms: 7 |
Charge: 1 | Is Chiral: False | logP: -0.3151 |
HBD: 1 | HBA: 1 | TPSA: 20.23 |
#Bonds: 6 | #Rotatable Bonds: 2 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
||
- |