Structure of PDB 8wlk Chain A Binding Site BS01

Receptor Information
>8wlk Chain A (length=383) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRKLILFIVFLALLLDNMLLTVVVPIIPSYLDLLNENVQVGLLFASKATV
QLITNPFIGLLTNRIGYPIPIFAGFCIMFVSTIMFAFSSSYAFLLIARSL
QGIGSSCSSVAGMGMLASVYTDDEERGNVMGIALGGLAMGVLVGPPFGSV
LYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQPESQKGTPLTTLLKD
PYILIAAGSICFANMGIAMLEPALPIWMMETMCSRKWQLGVAFLPASISY
LIGTNIFGILAHKMGRWLCALLGMIIVGVSILCIPFAKNIYGLIAPNFGV
GFAIGMVDSSMMPIMGYLVDLRHVSVYGSVYAIADVAFCMGYAIGPSAGG
AIAKAIGFPWLMTIIGIIDILFAPLCFFLRSPP
Ligand information
Ligand IDEBZ
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-/m0/s1
InChIKeyMKJIEFSOBYUXJB-HOCLYGCPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@@H]2CC1=O)OC)OC
CACTVS 3.385COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@H]3c2cc1OC
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
Name(3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
ChEMBLCHEMBL519344
DrugBank
ZINCZINC000003875393
PDB chain8wlk Chain A Residue 501 [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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PDB8wlk Cryo-EM structure of human apo VMAT2 in an outward-facing conformation
Resolution3.37 Å
Binding residue
(original residue number in PDB)		L37 F135 V232 I308 F334 A337 Y341 Y433
Binding residue
(residue number reindexed from 1)		L20 F44 V141 I217 F243 A246 Y250 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
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:0051610 serotonin uptake
GO:0051615 histamine uptake
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:8wlk, PDBe:8wlk, PDBj:8wlk
PDBsum8wlk
PubMed
UniProtQ05940|VMAT2_HUMAN Synaptic vesicular amine transporter (Gene Name=SLC18A2)

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