Structure of PDB 4xnx Chain A Binding Site BS04

Receptor Information
>4xnx Chain A (length=536) 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
SSVVMIPAVAIFKLLSTPGSLRQRFTILTTPWRDQQ
Ligand information
Ligand ID41X
InChIInChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1
InChIKeyCBQGYUDMJHNJBX-RTBURBONSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3
ACDLabs 12.01CCOc1ccccc1OC(C2OCCNC2)c3ccccc3
OpenEye OEToolkits 1.9.2CCOc1ccccc1OC(c2ccccc2)C3CNCCO3
OpenEye OEToolkits 1.9.2CCOc1ccccc1O[C@H](c2ccccc2)[C@H]3CNCCO3
CACTVS 3.385CCOc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3
FormulaC19 H23 N O3
Name(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine;
Reboxetine
ChEMBLCHEMBL383921
DrugBankDB00234
ZINCZINC000003996032
PDB chain4xnx Chain A Residue 707 [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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PDB4xnx X-ray structures of Drosophila dopamine transporter in complex with nisoxetine and reboxetine.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F43 A44 D46 A117 V120 D121 Y124 S320 G425
Binding residue
(residue number reindexed from 1)		F19 A20 D22 A93 V96 D97 Y100 S255 G360
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4xnx, PDBe:4xnx, PDBj:4xnx
PDBsum4xnx
PubMed25961798
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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