PDB Entry (4xpa)

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Visualizer: MichelaNGLo

PDB ID: 4xpa Resolution: 2.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25970245 DOI: 10.1038/nature14431
Protein
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
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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