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Structure of PDB 6a94 Chain A Binding Site BS02

Receptor Information
>6a94 Chain A (length=370) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAI
ADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCA
ISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDD
SKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAADL
EDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAGSGSGDILVGQID
DALKLANEGKVKEAQAAAEQLKTTINAYIQKYGQSISNEQKACKVLGIVF
FLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLV
YTLFNKTYRSAFSRYIQCQY
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 chain6a94 Chain A Residue 3002 [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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PDB6a94 Structures of the 5-HT2Areceptor in complex with the antipsychotics risperidone and zotepine.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M114 I118 L122 Y153 W200
Binding residue
(residue number reindexed from 1)		M46 I50 L54 Y85 W132
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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Cellular Component
External links
PDB RCSB:6a94, PDBe:6a94, PDBj:6a94
PDBsum6a94
PubMed30723326
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P28223|5HT2A_HUMAN 5-hydroxytryptamine receptor 2A (Gene Name=HTR2A)

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