PDB Entry (4afh) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4afh | Resolution: 1.88 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 22619328 | DOI: 10.1073/pnas.1116397109 | |
Protein |
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Protein Name: Achbp | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: I6L8L2 (I6L8L2_CAPTE) | Organism: Capitella teleta |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 626.304 | Depth: 24.2541 |
Hydrophobicity: 0.733871 | Drug Score: 0.309831 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: Alpha-Lobeline | ||
HET ID: L0B | PubChem: 101616 | |
DrugBank: DB05137 | ChEMBL: CHEMBL122270 | |
Canonical SMILES: O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1 | ||
Standard InChI: InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 | ||
Molecular Formula: C22H27NO2 | Mol. Weight: 337.4553 | Heavy Atoms: 25 |
Charge: 0 | Is Chiral: True | logP: 4.1739 |
HBD: 1 | HBA: 3 | TPSA: 40.54 |
#Bonds: 30 | #Rotatable Bonds: 6 | Shape Complexity: 0.4090909 |
Stereocomplexity: 0.13636364 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
PDBBind | Ki : 0.28999999165534973 nM |
Binding MOAD | Ki : 0.28999999165534973 nM |