PDB Entry (2x8p) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2x8p | Resolution: 2.27 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24036328 | DOI: 10.1016/j.bbagen.2013.09.006 | |
Protein |
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Protein Name: Choline-binding protein F | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: Q8DR52 (Q8DR52_STRR6) | Organism: Streptococcus pneumoniae |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: None | Depth: None |
Hydrophobicity: None | Drug Score: None |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE | ||
HET ID: OIN | PubChem: 174174 | |
DrugBank: - | ChEMBL: CHEMBL1234973 | |
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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