Structure of PDB 7wc7 Chain A Binding Site BS02

Receptor Information
>7wc7 Chain A (length=358) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIAD
MLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAIS
LDRYVAIQNPSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSC
LLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAADLEDNWETLND
NLKVIEKADNAAQVKDALTKMRAAALDADILVGQIDDALKLANEGKVKEA
QAAAEQLKTTINAYIQKYGQSISNEQKACKVLGIVFFLFVVMWCPFFITN
IMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSR
YIQCQYKE
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7wc7 Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wc7 Structure-based discovery of nonhallucinogenic psychedelic analogs.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T342 M345 V357 I358 L361 F365
Binding residue
(residue number reindexed from 1)		T299 M302 V314 I315 L318 F322
Annotation score4
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:7wc7, PDBe:7wc7, PDBj:7wc7
PDBsum7wc7
PubMed35084960
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P28223|5HT2A_HUMAN 5-hydroxytryptamine receptor 2A (Gene Name=HTR2A)

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