Structure of PDB 5tvn Chain A Binding Site BS01

Receptor Information
>5tvn Chain A (length=393) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATN
YFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFST
ASIWHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPV
PIKGIETNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHA
LQKKAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATP
PKLEPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAY
IQKYLVQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTT
LQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYR
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 chain5tvn Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tvn Crystal Structure of an LSD-Bound Human Serotonin Receptor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D135 F217 F340
Binding residue
(residue number reindexed from 1)		D95 F174 F333
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.04,Kd=0.91nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004993 G protein-coupled serotonin receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
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:5tvn, PDBe:5tvn, PDBj:5tvn
PDBsum5tvn
PubMed28129538
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P41595|5HT2B_HUMAN 5-hydroxytryptamine receptor 2B (Gene Name=HTR2B)

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