Structure of PDB 4xpt Chain A Binding Site BS04

Receptor Information
>4xpt Chain A (length=535) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLA
VGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVGFYY
NVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEVGHVEGFQSAASE
YFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKV
VWFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAA
TQVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIF
SVLGYMAHTLGVRIEDVATEGPGLVFVVYPAAIATMPASTFWALIFFMML
ATLGLDSSFGGMEAIITALSDEFPKIKRNRELFVAGLFSLYFVVGLASCT
QGGFYFFHLLDRYAAGYSILVAVFFEAIAVSWIYGTNRFSEDIRDMIGFP
PGRYWQVCWRFVAPIFLLFITVYGLIGYEPLTYADYVYPSWANALGWCIA
GSSVVMIPAVAIFKLLSTPGSLRQRFTILTTPWRD
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 chain4xpt 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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PDB4xpt Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Resolution3.36 Å
Binding residue
(original residue number in PDB)		F43 D46 A117 V120 F319 F325 S421
Binding residue
(residue number reindexed from 1)		F19 D22 A93 V96 F255 F261 S357
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4xpt, PDBe:4xpt, PDBj:4xpt
PDBsum4xpt
PubMed25970245
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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