Structure of PDB 8t69 Chain A Binding Site BS01

Receptor Information
>8t69 Chain A (length=386) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKLILFIVFLALLLDNMLLTVVVPIIPSYLYDLLNENVQVGLLFASKATV
QLITNPFIGLLTNRIGYPIPIFAGFCIMFVSTIMFAFSSSYAFLLIARSL
QGIGSSCSSVAGMGMLASVYTDDEERGNVMGIALGGLAMGVLVGPPFGSV
LYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQPESQKGTPLTTLLKD
PYILIAAGSICFANMGIAMLEPALPIWMMETMCSRKWQLGVAFLPASISY
LIGTNIFGILAHKMGRWLCALLGMIIVGVSILCIPFAKNIYGLIAPNFGV
GFAIGMVDSSMMPIMGYLVDLRHVSVYGSVYAIADVAFCMGYAIGPSAGG
AIAKAIGFPWLMTIIGIIDILFAPLCFFLRSPPAKE
Ligand information
Ligand IDYHL
InChIInChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
InChIKeyMKJIEFSOBYUXJB-GDBMZVCRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC
OpenEye OEToolkits 2.0.7CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H]2CC1=O)OC)OC
CACTVS 3.385COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC
OpenEye OEToolkits 2.0.7CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC
ACDLabs 12.01CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O
FormulaC19 H27 N O3
Nametetrabenazine;
(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
ChEMBLCHEMBL61636
DrugBank
ZINCZINC000000000751
PDB chain8t69 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8t69 Mechanisms of neurotransmitter transport and drug inhibition in human VMAT2
Resolution2.89 Å
Binding residue
(original residue number in PDB)		L37 F135 R189 E312 F334 Y433
Binding residue
(residue number reindexed from 1)		L19 F44 R98 E221 F243 Y342
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005335 serotonin:sodium:chloride symporter activity
GO:0005515 protein binding
GO:0008504 monoamine transmembrane transporter activity
GO:0015311 monoamine:proton antiporter activity
GO:0022857 transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
Biological Process
GO:0001975 response to amphetamine
GO:0002552 serotonin secretion by mast cell
GO:0002553 histamine secretion by mast cell
GO:0006836 neurotransmitter transport
GO:0007268 chemical synaptic transmission
GO:0007626 locomotory behavior
GO:0009636 response to toxic substance
GO:0009791 post-embryonic development
GO:0015842 aminergic neurotransmitter loading into synaptic vesicle
GO:0015844 monoamine transport
GO:0015872 dopamine transport
GO:0042137 sequestering of neurotransmitter
GO:0042908 xenobiotic transport
GO:0051610 serotonin uptake
GO:0051615 histamine uptake
GO:0055085 transmembrane transport
GO:0098700 neurotransmitter loading into synaptic vesicle
GO:0099123 somato-dendritic dopamine secretion
GO:1902600 proton transmembrane transport
GO:1903427 negative regulation of reactive oxygen species biosynthetic process
Cellular Component
GO:0005813 centrosome
GO:0005886 plasma membrane
GO:0008021 synaptic vesicle
GO:0016020 membrane
GO:0030424 axon
GO:0030425 dendrite
GO:0030667 secretory granule membrane
GO:0030672 synaptic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0042995 cell projection
GO:0043195 terminal bouton
GO:0043231 intracellular membrane-bounded organelle
GO:0045202 synapse
GO:0070083 clathrin-sculpted monoamine transport vesicle 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:8t69, PDBe:8t69, PDBj:8t69
PDBsum8t69
PubMed37914936
UniProtQ05940|VMAT2_HUMAN Synaptic vesicular amine transporter (Gene Name=SLC18A2)

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