Structure of PDB 8ef6 Chain R Binding Site BS01

Receptor Information
>8ef6 Chain R (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALA
DALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSV
DRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQG
SIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVR
MLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTF
QTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREF
Ligand information
Ligand IDMOI
InChIInChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
InChIKeyBQJCRHHNABKAKU-KBQPJGBKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C[CH]4O)c35
CACTVS 3.341CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
ACDLabs 10.04OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C
OpenEye OEToolkits 1.5.0CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O
OpenEye OEToolkits 1.5.0C[N@]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
FormulaC17 H19 N O3
Name(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL;
MORPHINE;
(5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL;
MORPHIUM;
MORPHIA;
DOLCONTIN;
DUROMORPH;
MORPHINA;
NEPENTHE
ChEMBLCHEMBL70
DrugBankDB00295
ZINCZINC000003812983
PDB chain8ef6 Chain R Residue 401 [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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PDB8ef6 Molecular recognition of morphine and fentanyl by the human mu-opioid receptor.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D149 Y150 M153 W320
Binding residue
(residue number reindexed from 1)		D84 Y85 M88 W255
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001965 G-protein alpha-subunit binding
GO:0004930 G protein-coupled receptor activity
GO:0004979 beta-endorphin receptor activity
GO:0004985 G protein-coupled opioid receptor activity
GO:0005245 voltage-gated calcium channel activity
GO:0005515 protein binding
GO:0031681 G-protein beta-subunit binding
GO:0038047 morphine receptor activity
GO:0042923 neuropeptide 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:0007197 adenylate cyclase-inhibiting G protein-coupled acetylcholine receptor signaling pathway
GO:0007200 phospholipase C-activating G protein-coupled receptor signaling pathway
GO:0007218 neuropeptide signaling pathway
GO:0007600 sensory perception
GO:0008285 negative regulation of cell population proliferation
GO:0019233 sensory perception of pain
GO:0038003 G protein-coupled opioid receptor signaling pathway
GO:0048149 behavioral response to ethanol
GO:0050769 positive regulation of neurogenesis
GO:0061358 negative regulation of Wnt protein secretion
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0070588 calcium ion transmembrane transport
GO:0071315 cellular response to morphine
GO:0080135 regulation of cellular response to stress
GO:2000310 regulation of NMDA receptor activity
Cellular Component
GO:0005737 cytoplasm
GO:0005768 endosome
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030424 axon
GO:0030425 dendrite
GO:0042995 cell projection
GO:0043005 neuron projection
GO:0043204 perikaryon
GO:0045202 synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ef6, PDBe:8ef6, PDBj:8ef6
PDBsum8ef6
PubMed36368306
UniProtP35372|OPRM_HUMAN Mu-type opioid receptor (Gene Name=OPRM1)

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