Structure of PDB 4xp5 Chain A Binding Site BS03

Receptor Information
>4xp5 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
VGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVDFYY
NVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEY
FNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVV
WFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAAT
QVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFS
VLGYMAHTLGVRIEDVATEGPGLVFVVYPAAIATMPASTFWALIFFMMLA
TLGLDSSFGGSEAIITALSDEFPKIKRNRELFVAGLFSLYFVVGLASCTQ
GGFYFFHLLDRYAAGYSILVAVFFEAIAVSWIYGTNRFSEDIRDMIGFPP
GRYWQVCWRFVAPIFLLFITVYGLIGYEPLTYADYVYPSWANALGWCIAG
SSVVMIPAVAIFKLLSTPGSLRQRFTILTTPWRD
Ligand information
Ligand ID42F
InChIInChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeySIIICDNNMDMWCI-YJNKXOJESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(I)cc3)N2C
OpenEye OEToolkits 1.9.2CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)I)C(=O)OC
OpenEye OEToolkits 1.9.2CN1C2CCC1C(C(C2)c3ccc(cc3)I)C(=O)OC
CACTVS 3.385COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(I)cc3)N2C
ACDLabs 12.01Ic1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
FormulaC16 H20 I N O2
Namemethyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
ChEMBLCHEMBL215376
DrugBank
ZINCZINC000003785745
PDB chain4xp5 Chain A Residue 602 [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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PDB4xp5 Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		F43 D46 V120 D121 Y124 F319 S320 F325 G425
Binding residue
(residue number reindexed from 1)		F19 D22 V96 D97 Y100 F254 S255 F260 G360
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4xp5, PDBe:4xp5, PDBj:4xp5
PDBsum4xp5
PubMed25970245
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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