Structure of PDB 4xpb Chain A Binding Site BS03

Receptor Information
>4xpb 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
VGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVGFYY
NVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFESQGFQSAASEYFN
RYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWF
TALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAATQV
FFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVL
GYMAHTLGVRIEDVATEGPGLVFVVYPAAIATMPASTFWALIFFMMLATL
GLDSSFGGMEAIITALSDEFPKIKRNRELFVAGLFSLYFVVGLASCTQGG
FYFFHLLDRYAAGYSILVAVFFEAIAVSWIYGTNRFSEDIRDMIGFPPGR
YWQVCWRFVAPIFLLFITVYGLIGYEPLTYADYVYPSWANALGWCIAGSS
VVMIPAVAIFKLLSTPGSLRQRFTILTTPWRD
Ligand information
Ligand IDCOC
InChIInChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyZPUCINDJVBIVPJ-LJISPDSOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
CACTVS 3.341COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
ACDLabs 10.04O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
FormulaC17 H21 N O4
NameCOCAINE
ChEMBLCHEMBL370805
DrugBankDB00907
ZINCZINC000003875336
PDB chain4xpb Chain A Residue 702 [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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PDB4xpb Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		F43 A44 D46 V120 Y124 F319 S320 G322 F325 S421 G425
Binding residue
(residue number reindexed from 1)		F19 A20 D22 V96 Y100 F252 S253 G255 F258 S354 G358
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4xpb, PDBe:4xpb, PDBj:4xpb
PDBsum4xpb
PubMed25970245
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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