Structure of PDB 4xnu Chain A Binding Site BS02

Receptor Information
>4xnu Chain A (length=532) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLA
VGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVDFYY
NVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFESQGFQSAASEYFN
RYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWF
TALFPYAALLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWADAATQV
FFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVL
GYMAHTLGVRIEDVATEGPGLVFVVYPAAIATMPASTFWALIFFMMLATL
GLDSSFGGSEAIITALSDEFPKIKRNRELFVAGLFSLYFVVGLASCTQGG
FYFFHLLDRYAAGYSILVAVFFEAIAVSWIYGTNRFSEDIRDMIGFPPGR
YWQVCWRFVAPIFLLFITVYLLIGYEPLTYADYVYPSWANALGWCIAGSS
VVMIPAVAIFKLLSTPGSLRQRFTILTTPWRD
Ligand information
Ligand ID41U
InChIInChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyITJNARMNRKSWTA-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNCCC(c1ccccc1)Oc2ccccc2OC
OpenEye OEToolkits 1.9.2CNCC[C@@H](c1ccccc1)Oc2ccccc2OC
CACTVS 3.385CNCC[C@H](Oc1ccccc1OC)c2ccccc2
ACDLabs 12.01O(c1ccccc1OC)C(c2ccccc2)CCNC
CACTVS 3.385CNCC[CH](Oc1ccccc1OC)c2ccccc2
FormulaC17 H21 N O2
Namenisoxetine;
(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
ChEMBLCHEMBL1409777
DrugBank
ZINCZINC000001849595
PDB chain4xnu Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4xnu X-ray structures of Drosophila dopamine transporter in complex with nisoxetine and reboxetine.
Resolution2.98 Å
Binding residue
(original residue number in PDB)		F43 D46 A117 V120 Y123 Y124 F319 S320 S421
Binding residue
(residue number reindexed from 1)		F19 D22 A93 V96 Y99 Y100 F252 S253 S354
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4xnu, PDBe:4xnu, PDBj:4xnu
PDBsum4xnu
PubMed25961798
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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