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Structure of PDB 8zsp Chain R Binding Site BS01

Receptor Information
>8zsp Chain R (length=281) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRASLYSLMVLIILTTLVGNLIVIVSISHFKQLHTPTNWLIHSMATVDFL
LGCLVMPYSMVRSAEHCWYFGEVFCKIHTSTDIMLSSASIFHLSFISIDR
YYAVCDPLRYKAKMNILVICVMIFISWSVPAVFAFGMIFLELNFKGAEEI
YYKHVHCRGGCSVFFSKISGVLTFMTSFYIPGSIMLCVYYRIYLIAKEQA
RLISDANQKRKAVKTLGIVMGVFLICWCPFFICTVMDPFLHYIIPPTLND
VLIWFGYLNSTFNPMVYAFFYPWFRKALKMM
Ligand information
Ligand ID7LD
InChIInChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
InChIKeyVAYOSLLFUXYJDT-RDTXWAMCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
CACTVS 3.385CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
ACDLabs 12.01n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
CACTVS 3.385CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
FormulaC20 H25 N3 O
Name(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide;
Lysergic acid diethylamide
ChEMBLCHEMBL263881
DrugBankDB04829
ZINCZINC000096903803
PDB chain8zsp Chain R Residue 401 [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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PDB8zsp The versatile binding landscape of the TAAR1 pocket for LSD and other antipsychotic drug molecules.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		R83 D103 I104 S107 F186 T194 S198 W264 F267 F268 I290
Binding residue
(residue number reindexed from 1)		R62 D82 I83 S86 F165 T173 S177 W227 F230 F231 I253
Annotation score1
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
GO:0046872 metal ion binding
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:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8zsp, PDBe:8zsp, PDBj:8zsp
PDBsum8zsp
PubMed39002128
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q96RJ0|TAAR1_HUMAN Trace amine-associated receptor 1 (Gene Name=TAAR1)

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