PDB Entry (6ttn) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6ttn | Resolution: 1.12 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32182320 | DOI: 10.1039/d0dt00302f | |
Protein |
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Protein Name: Hyoscyamine 6 beta-hydroxylase | |
Protein Class: OXIDOREDUCTASE | |
Uniprot ID/ACC: Q6EZB3 (Q6EZB3_DATME) | Organism: Datura metel |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 1011.58 | Depth: 19.8111 |
Hydrophobicity: 0.691542 | Drug Score: 0.741066 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate | ||
HET ID: HYO | PubChem: 154417 | |
DrugBank: DB00424 | ChEMBL: CHEMBL1331216 | |
Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 | ||
Standard InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 | ||
Molecular Formula: C17H23NO3 | Mol. Weight: 289.36942 | Heavy Atoms: 21 |
Charge: 0 | Is Chiral: True | logP: 1.8688 |
HBD: 1 | HBA: 4 | TPSA: 49.77 |
#Bonds: 23 | #Rotatable Bonds: 5 | Shape Complexity: 0.5882353 |
Stereocomplexity: 0.23529412 | Ligand Type: Small Molecule |
Binding Affinity |
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