Structure of PDB 8w88 Chain R Binding Site BS03

Receptor Information
>8w88 Chain R (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNDVRASLYSLMVLIILTTLVGNLIVIVSISHFKQLHTPTNWLIHSMATV
DFLLGCLVMPYSMVRSAEHCWYFGEVFCKIHTSTDIMLSSASIFHLSFIS
IDRYYAVCDPLRYKAKMNILVICVMIFISWSVPAVFAFGMIFLELNFKGA
EEIYYKHVHCRGGCSVFFSKISGVLTFMTSFYIPGSIMLCVYYRIYLIAK
EQARLISDANQRKAVKTLGIVMGVFLICWCPFFICTVMDPFLHYIIPPTL
NDVLIWFGYLNSTFNPMVYAFFYPWFRKALK
Ligand information
Ligand IDUJL
InChIInChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1
InChIKeyABDDQTDRAHXHOC-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNCC1c2c(ccs2)CCO1
OpenEye OEToolkits 2.0.7CNC[C@H]1c2c(ccs2)CCO1
CACTVS 3.385CNC[CH]1OCCc2ccsc12
CACTVS 3.385CNC[C@@H]1OCCc2ccsc12
FormulaC9 H13 N O S
Name1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine;
Ulotaront;
SEP-363856 ;
SEP-856
ChEMBLCHEMBL4650337
DrugBankDB15665
ZINCZINC000205013646
PDB chain8w88 Chain R Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8w88 Recognition of methamphetamine and other amines by trace amine receptor TAAR1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D103 I104 S107 F267 F268 Y294
Binding residue
(residue number reindexed from 1)		D85 I86 S89 F232 F233 Y259
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001594 trace-amine receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0008227 G protein-coupled amine receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007193 adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway
GO:0007200 phospholipase C-activating G protein-coupled receptor signaling pathway
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0012505 endomembrane system
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:8w88, PDBe:8w88, PDBj:8w88
PDBsum8w88
PubMed37935377
UniProtQ96RJ0|TAAR1_HUMAN Trace amine-associated receptor 1 (Gene Name=TAAR1)

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