Structure of PDB 6me2 Chain A Binding Site BS01

Receptor Information
>6me2 Chain A (length=486) Species: 9606,272844 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAV
ANLVVAIYPYPLVLMSIFNNGWNFGYLHCQVSAFLMGLSVIGSIWNITGI
AIDRYLYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYD
PRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRGID
CSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLK
AIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSRE
FVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNE
TGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSKLKPQDF
RNFVTMFVVFVLFAICFAPLNFIGLAVASDPASMVPRIPEWLFVASYYMA
YFNSCLNPIIYGLLDQNFRKEYRRIIVSLCTARVFF
Ligand information
Ligand IDJEV
InChIInChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyYLXDSYKOBKBWJQ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)NCCC1CCc2c1c3c(cc2)OCC3
OpenEye OEToolkits 2.0.6CCC(=O)NCC[C@@H]1CCc2c1c3c(cc2)OCC3
CACTVS 3.385CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
ACDLabs 12.01C(NC(CC)=O)CC3CCc2ccc1OCCc1c23
CACTVS 3.385CCC(=O)NCC[CH]1CCc2ccc3OCCc3c12
FormulaC16 H21 N O2
NameN-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide;
Ramelteon
ChEMBLCHEMBL1218
DrugBankDB00980
ZINCZINC000003960338
PDB chain6me2 Chain A Residue 1201 [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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PDB6me2 Structural basis of ligand recognition at the human MT1melatonin receptor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M107 G108 N162 F179 Q181 V191 L254
Binding residue
(residue number reindexed from 1)		M86 G87 N141 F158 Q160 V170 L420
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.37,Ki=0.43nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0008502 melatonin receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
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:6me2, PDBe:6me2, PDBj:6me2
PDBsum6me2
PubMed31019306
UniProtP48039|MTR1A_HUMAN Melatonin receptor type 1A (Gene Name=MTNR1A);
Q9V2J8

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