Structure of PDB 4m48 Chain A Binding Site BS03

Receptor Information
>4m48 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 ID21B
InChIInChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
InChIKeyPHVGLTMQBUFIQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCCC=C1c2ccccc2CCc3ccccc13
ACDLabs 12.01c3cc2c(/C(c1c(cccc1)CC2)=C/CCNC)cc3
OpenEye OEToolkits 1.7.6CNCCC=C1c2ccccc2CCc3c1cccc3
FormulaC19 H21 N
NameNortriptyline;
3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine
ChEMBLCHEMBL445
DrugBankDB00540
ZINCZINC000001530741
PDB chain4m48 Chain A Residue 704 [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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PDB4m48 X-ray structure of dopamine transporter elucidates antidepressant mechanism.
Resolution2.955 Å
Binding residue
(original residue number in PDB)		F43 D46 V120 Y124 F325 S421 G425
Binding residue
(residue number reindexed from 1)		F19 D22 V96 Y100 F258 S354 G358
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.81,Ki=156nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4m48, PDBe:4m48, PDBj:4m48
PDBsum4m48
PubMed24037379
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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