PDB Entry (6nle) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6nle | Resolution: 2.62 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30755521 | DOI: 10.1073/pnas.1816247116 | |
Protein |
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Protein Name: Na(+):neurotransmitter symporter (Snf family) | |
Protein Class: TRANSPORTER | |
Uniprot ID/ACC: O67854 (O67854_AQUAE) | Organism: Aquifex aeolicus |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 212.672 | Depth: 9.47418 |
Hydrophobicity: 0.662651 | Drug Score: 0.367846 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: LEUCINE | ||
HET ID: LEU | PubChem: 6106, 7045798 | |
DrugBank: DB00149 | ChEMBL: CHEMBL291962 | |
Canonical SMILES: N[C@H](C(=O)O)CC(C)C | ||
Standard InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 | ||
Molecular Formula: C6H13NO2 | Mol. Weight: 131.17291 | Heavy Atoms: 9 |
Charge: 0 | Is Chiral: True | logP: 1.1447 |
HBD: 2 | HBA: 3 | TPSA: 63.32 |
#Bonds: 9 | #Rotatable Bonds: 3 | Shape Complexity: 0.8333333 |
Stereocomplexity: 0.16666667 | Ligand Type: Small Molecule |
Binding Affinity |
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