PDB Entry (4xpa) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4xpa | Resolution: 2.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25970245 | DOI: 10.1038/nature14431 | |
Protein |
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Protein Name: Sodium-dependent dopamine transporter | |
Protein Class: TRANSPORTER | |
Uniprot ID/ACC: Q7K4Y6 (DAT_DROME) | Organism: Drosophila melanogaster |
Gene Symbol: DAT | Gene ID: 36849 |
Pocket Descriptors | |
Volume: 382.272 | Depth: 33.0632 |
Hydrophobicity: 0.695946 | Drug Score: 0.0178195 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 2-(3,4-dichlorophenyl)ethanamine | ||
HET ID: 42J | PubChem: 217958 | |
DrugBank: - | ChEMBL: CHEMBL147230 | |
Canonical SMILES: NCCc1ccc(c(c1)Cl)Cl | ||
Standard InChI: InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2 | ||
Molecular Formula: C8H9Cl2N | Mol. Weight: 190.06976 | Heavy Atoms: 11 |
Charge: 0 | Is Chiral: False | logP: 3.1949 |
HBD: 1 | HBA: 1 | TPSA: 26.02 |
#Bonds: 11 | #Rotatable Bonds: 2 | Shape Complexity: 0.25 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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