Structure of PDB 6m38 Chain A Binding Site BS01

Receptor Information
>6m38 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 ID29E
InChIInChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
InChIKeyZEUITGRIYCTCEM-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3
CACTVS 3.385CNCC[C@H](Oc1cccc2ccccc12)c3sccc3
ACDLabs 12.01O(c1cccc2c1cccc2)C(c3sccc3)CCNC
OpenEye OEToolkits 1.7.6CNCCC(c1cccs1)Oc2cccc3c2cccc3
CACTVS 3.385CNCC[CH](Oc1cccc2ccccc12)c3sccc3
FormulaC18 H19 N O S
Name(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine;
Duloxetine
ChEMBLCHEMBL1175
DrugBankDB00476
ZINCZINC000001536779
PDB chain6m38 Chain A Residue 601 [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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PDB6m38 Structural basis of norepinephrine recognition and transport inhibition in neurotransmitter transporters.
Resolution3.001 Å
Binding residue
(original residue number in PDB)		F43 A44 D46 A117 V120 Y124 F319 S320 F325 G425
Binding residue
(residue number reindexed from 1)		F19 A20 D22 A93 V96 Y100 F254 S255 F260 G360
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6m38, PDBe:6m38, PDBj:6m38
PDBsum6m38
PubMed33850134
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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