Structure of PDB 9eo4 Chain B Binding Site BS01

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 IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain9eo4 Chain B 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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PDB9eo4 The molecular basis for cocaine binding to the human dopamine transporter
Resolution2.66 Å
Binding residue
(original residue number in PDB)		I67 T271 I352
Binding residue
(residue number reindexed from 1)		I11 T197 I278
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
View graph for
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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