Structure of PDB 9eo4 Chain B Binding Site BS06

Receptor Information
>9eo4 Chain B (length=546) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFM
VIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFY
NVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDTTPAAEYFERGVLHL
HQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPY
VVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGV
GFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQK
HSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAM
GGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTL
LDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCW
KLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPI
YAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV
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 chain9eo4 Chain B Residue 707 [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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PDB9eo4 The molecular basis for cocaine binding to the human dopamine transporter
Resolution2.66 Å
Binding residue
(original residue number in PDB)		F76 A77 D79 N82 V152 G153 Y156 G323 F326 G426
Binding residue
(residue number reindexed from 1)		F20 A21 D23 N26 V96 G97 Y100 G249 F252 G352
Annotation score1
Gene Ontology
Molecular Function
GO:0002020 protease binding
GO:0005102 signaling receptor binding
GO:0005326 neurotransmitter transmembrane transporter activity
GO:0005330 dopamine:sodium symporter activity
GO:0005334 norepinephrine:sodium symporter activity
GO:0005515 protein binding
GO:0008504 monoamine transmembrane transporter activity
GO:0015293 symporter activity
GO:0022857 transmembrane transporter activity
GO:0035240 dopamine binding
GO:0043176 amine binding
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
GO:0051721 protein phosphatase 2A binding
GO:1901363 heterocyclic compound binding
Biological Process
GO:0001504 neurotransmitter uptake
GO:0006836 neurotransmitter transport
GO:0006865 amino acid transport
GO:0007595 lactation
GO:0007608 sensory perception of smell
GO:0007626 locomotory behavior
GO:0009410 response to xenobiotic stimulus
GO:0010039 response to iron ion
GO:0014070 response to organic cyclic compound
GO:0015844 monoamine transport
GO:0015872 dopamine transport
GO:0015874 norepinephrine transport
GO:0021984 adenohypophysis development
GO:0035094 response to nicotine
GO:0035725 sodium ion transmembrane transport
GO:0040018 positive regulation of multicellular organism growth
GO:0042053 regulation of dopamine metabolic process
GO:0042220 response to cocaine
GO:0042416 dopamine biosynthetic process
GO:0042420 dopamine catabolic process
GO:0045471 response to ethanol
GO:0050890 cognition
GO:0051583 dopamine uptake involved in synaptic transmission
GO:0051591 response to cAMP
GO:0051620 norepinephrine uptake
GO:0060134 prepulse inhibition
GO:0090494 dopamine uptake
GO:1990384 hyaloid vascular plexus regression
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016600 flotillin complex
GO:0030424 axon
GO:0032809 neuronal cell body membrane
GO:0042734 presynaptic membrane
GO:0042995 cell projection
GO:0043005 neuron projection
GO:0043025 neuronal cell body
GO:0043679 axon terminus
GO:0045121 membrane raft
GO:0045211 postsynaptic membrane
GO:0098691 dopaminergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:9eo4, PDBe:9eo4, PDBj:9eo4
PDBsum9eo4
PubMed39112703
UniProtQ01959|SC6A3_HUMAN Sodium-dependent dopamine transporter (Gene Name=SLC6A3)

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