PDB Entry (6ttn)

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Visualizer: MichelaNGLo

PDB ID: 6ttn Resolution: 1.12 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32182320 DOI: 10.1039/d0dt00302f
Protein
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
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
-