Structure of PDB 6me4 Chain A Binding Site BS01

Receptor Information
>6me4 Chain A (length=485) Species: 9606,272844 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVA
NLVVAIYPYPLVLMSIFNNGWNFGYLHCQVSAFLMGLSVIGSIWNITGIA
IDRYLYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDP
RIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRGIDC
SFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKA
IEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREF
VRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNET
GILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSKLKPQDFR
NFVTMFVVFVLFAICFAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAY
FNSCLNPIIYGLLDQNFRKEYRRIIVSLCTARVFF
Ligand information
Ligand IDML2
InChIInChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
InChIKeyFJDDSMSDZHURBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC
CACTVS 3.341COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
ACDLabs 10.04O=C(NCCc2c1cc(OC)ccc1nc2I)C
FormulaC13 H15 I N2 O2
NameN-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
ChEMBLCHEMBL289233
DrugBankDB08190
ZINCZINC000002516056
PDB chain6me4 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6me4 Structural basis of ligand recognition at the human MT1melatonin receptor.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		A104 G108 N162 F179 Q181 L254
Binding residue
(residue number reindexed from 1)		A82 G86 N140 F157 Q159 L419
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.92,Ki=0.12nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6me4, PDBe:6me4, PDBj:6me4
PDBsum6me4
PubMed31019306
UniProtP48039|MTR1A_HUMAN Melatonin receptor type 1A (Gene Name=MTNR1A);
Q9V2J8

[Back to BioLiP]