Structure of PDB 4xpg Chain A Binding Site BS01

Receptor Information
>4xpg Chain A (length=533) 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
TALFPYAALLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWADAATQV
FFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVL
GYMAHTLGVRIEDVATEGPGLVFVVYPAAIATMPASTFWALIFFMMLATL
GLDSSFGGMEAIITALSDEFPKIKRNRELFVAGLFSLYFVVGLASCTQGG
FYFFHLLDRYAAGYSILVAVFFEAIAVSWIYGTNRFSEDIRDMIGFPPGR
YWQVCWRFVAPIFLLFITVYLLIGYEPLTYADYVYPSWANALGWCIAGSS
VVMIPAVAIFKLLSTPGSLRQRFTILTTPWRDQ
Ligand information
Ligand ID42L
InChIInChI=1S/C16H20FNO2/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
InChIKeyQUSLQENMLDRCTO-YJNKXOJESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
OpenEye OEToolkits 1.9.2CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)F)C(=O)OC
CACTVS 3.385COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(F)cc3)N2C
OpenEye OEToolkits 1.9.2CN1C2CCC1C(C(C2)c3ccc(cc3)F)C(=O)OC
CACTVS 3.385COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(F)cc3)N2C
FormulaC16 H20 F N O2
Namemethyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
ChEMBLCHEMBL1944829
DrugBank
ZINCZINC000005996013
PDB chain4xpg Chain A Residue 701 [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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PDB4xpg Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Resolution3.21 Å
Binding residue
(original residue number in PDB)		F43 D46 V120 F319 F325 G425
Binding residue
(residue number reindexed from 1)		F19 D22 V96 F252 F258 G358
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4xpg, PDBe:4xpg, PDBj:4xpg
PDBsum4xpg
PubMed25970245
UniProtQ7K4Y6|DAT_DROME Sodium-dependent dopamine transporter (Gene Name=DAT)

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