PDB Entry (6nle)

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Visualizer: MichelaNGLo

PDB ID: 6nle Resolution: 2.62 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30755521 DOI: 10.1073/pnas.1816247116
Protein
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
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
-