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Structure of PDB 7wc6 Chain A Binding Site BS03

Receptor Information
>7wc6 Chain A (length=355) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLL
GFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDR
YVAIQNPSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLA
DDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAADLEDNWETLNDNLK
VIEKADNAAQVKDALTKMRAAALDADILVGQIDDALKLANEGKVKEAQAA
AEQLKTTINAYIQKYGQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMA
VICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSRYIQ
CQYKE
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 chain7wc6 Chain A Residue 1205 [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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PDB7wc6 Structure-based discovery of nonhallucinogenic psychedelic analogs.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W151 I152 D155 V156 S159 V235 G238 W336 F339 F340 N343 V366 Y370
Binding residue
(residue number reindexed from 1)		W78 I79 D82 V83 S86 V155 G158 W290 F293 F294 N297 V320 Y324
Annotation score1
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
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0005886 plasma membrane
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:7wc6, PDBe:7wc6, PDBj:7wc6
PDBsum7wc6
PubMed35084960
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P28223|5HT2A_HUMAN 5-hydroxytryptamine receptor 2A (Gene Name=HTR2A)

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