Structure of PDB 8jta Chain A Binding Site BS01

Receptor Information
>8jta 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]
SRKLILFIVFLALLLDNMLLTVVVPIIPSYLYSKDLLNENVQVGLLFASK
ATVQLITNPFIGLLTNRIGYPIPIFAGFCIMFVSTIMFAFSSSYAFLLIA
RSLQGIGSSCSSVAGMGMLASVYTDDEERGNVMGIALGGLAMGVLVGPPF
GSVLYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQPESQKGTPLTTL
LKDPYILIAAGSICFANMGIAMLEPALPIWMMETMCSRKWQLGVAFLPAS
ISYLIGTNIFGILAHKMGRWLCALLGMIIVGVSILCIPFAKNIYGLIAPN
FGVGFAIGMVDSSMMPIMGYLVDLRHVSVYGSVYAIADVAFCMGYAIGPS
AGGAIAKAIGFPWLMTIIGIIDILFAPLCFFLRSPP
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 chain8jta Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jta Transport and inhibition mechanisms of human VMAT2.
Resolution3.36 Å
Binding residue
(original residue number in PDB)		L37 F135 R189 E312 Y341 Y433
Binding residue
(residue number reindexed from 1)		L20 F47 R101 E224 Y253 Y345
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
Biological Process
GO:0042908 xenobiotic transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jta, PDBe:8jta, PDBj:8jta
PDBsum8jta
PubMed38081299
UniProtQ05940|VMAT2_HUMAN Synaptic vesicular amine transporter (Gene Name=SLC18A2)

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