Structure of PDB 4xph Chain A Binding Site BS02

Receptor Information
>4xph 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
VGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVGFYY
NVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEY
FNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVV
WFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAAT
QVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFS
VLGYMAHTLGVRIEDVATEGPGLVFVVYPAAIATMPASTFWALIFFMMLA
TLGLDSSFGGMEAIITALSDEFPKIKRNRELFVAGLFSLYFVVGLASCTQ
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 chain4xph Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xph Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F43 D46 V120 Y124 F319 F325
Binding residue
(residue number reindexed from 1)		F19 D22 V96 Y100 F254 F260
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4xph, PDBe:4xph, PDBj:4xph
PDBsum4xph
PubMed25970245
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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