Structure of PDB 4xpa Chain A Binding Site BS04

Receptor Information
>4xpa Chain A (length=534) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLA
VGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVDFYY
NVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEY
FNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVV
WFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAAT
QVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFS
VLGYMAHTLGVRIEDVATEGPGLVFVVYPAAIATMPASTFWALIFFMMLA
TLGLDSSFGGSEAIITALSDEFPKIKRNRELFVAGLFSLYFVVGLASCTQ
GGFYFFHLLDRYAAGYSILVAVFFEAIAVSWIYGTNRFSEDIRDMIGFPP
GRYWQVCWRFVAPIFLLFITVYGLIGYEPLTYADYVYPSWANALGWCIAG
SSVVMIPAVAIFKLLSTPGSLRQRFTILTTPWRD
Ligand information
Ligand ID42J
InChIInChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
InChIKeyMQPUAVYKVIHUJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.9.2c1cc(c(cc1CCN)Cl)Cl
ACDLabs 12.01Clc1ccc(cc1Cl)CCN
FormulaC8 H9 Cl2 N
Name2-(3,4-dichlorophenyl)ethanamine
ChEMBLCHEMBL147230
DrugBank
ZINCZINC000000404238
PDB chain4xpa Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xpa Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		F43 D46 V120 F319 F325 S421
Binding residue
(residue number reindexed from 1)		F19 D22 V96 F254 F260 S356
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4xpa, PDBe:4xpa, PDBj:4xpa
PDBsum4xpa
PubMed25970245
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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