Structure of PDB 7vgy Chain A Binding Site BS01

Receptor Information
>7vgy Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVA
DLVVAIYPYPLVLMSIFNNGWNLGYLHCQVSGFLMGLSVIGSIFNITGIA
INRYCYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDP
RIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRQRVK
PFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMVPRIPEWLFVASYY
MAYFNSCLNAIIYGLLNQNFRKEYRRIIVSL
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 chain7vgy Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vgy Structural basis of the ligand binding and signaling mechanism of melatonin receptors.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L26 L30 W275 A279
Binding residue
(residue number reindexed from 1)		L4 L8 W243 A247
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005515 protein binding
GO:0008502 melatonin receptor activity
GO:0042562 hormone binding
GO:0097159 organic cyclic compound binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007187 G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger
GO:0007193 adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway
GO:0007617 mating behavior
GO:0007623 circadian rhythm
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043235 receptor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7vgy, PDBe:7vgy, PDBj:7vgy
PDBsum7vgy
PubMed35075127
UniProtP48039|MTR1A_HUMAN Melatonin receptor type 1A (Gene Name=MTNR1A)

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