Structure of PDB 8efb Chain R Binding Site BS01

Receptor Information
>8efb Chain R (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADAL
ATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIWTLCTMSVDRY
IAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSID
CTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLS
GSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTV
SWHFCIALGYTNSCLNPVLYAFLDENFKRCFREF
Ligand information
Ligand IDWH2
InChIInChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1
InChIKeyDMNOVGJWPASQDL-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn4
OpenEye OEToolkits 2.0.7COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4ccccn4
ACDLabs 12.01COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1ccccn1
OpenEye OEToolkits 2.0.7COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c4ccccn4
CACTVS 3.385COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)C2)c4ccccn4
FormulaC22 H30 N2 O2 S
NameN-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine
ChEMBLCHEMBL2443262
DrugBankDB14881
ZINCZINC000096940334
PDB chain8efb Chain R Residue 500 [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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PDB8efb Molecular recognition of morphine and fentanyl by the human mu-opioid receptor.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Q126 I146 D149 M153 C219 W295 I298 I324 G327 Y328
Binding residue
(residue number reindexed from 1)		Q58 I78 D81 M85 C151 W227 I230 I256 G259 Y260
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:8efb, PDBe:8efb, PDBj:8efb
PDBsum8efb
PubMed36368306
UniProtP35372|OPRM_HUMAN Mu-type opioid receptor (Gene Name=OPRM1)

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