Structure of PDB 9bqj Chain D Binding Site BS01

Receptor Information
>9bqj Chain D (length=284) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALAD
ALATSTLPFQSVNYLMGTWPFGNILCKIVISIDYYNMFTSIFTLCTMSVD
RYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGS
IDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRM
LSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQ
TVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFR
Ligand information
Ligand IDA1AQ2
InChIInChI=1S/C24H32N2O2/c1-2-24(28)26(18-21-9-6-10-22(17-21)19-27)23-12-15-25(16-13-23)14-11-20-7-4-3-5-8-20/h3-10,17,23,27H,2,11-16,18-19H2,1H3
InChIKeyBOKVRDQXYXXJGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(Cc1cccc(c1)CO)C2CCN(CC2)CCc3ccccc3
CACTVS 3.385CCC(=O)N(Cc1cccc(CO)c1)C2CCN(CC2)CCc3ccccc3
ACDLabs 12.01CCC(=O)N(Cc1cccc(CO)c1)C1CCN(CCc2ccccc2)CC1
FormulaC24 H32 N2 O2
NameN-{[3-(hydroxymethyl)phenyl]methyl}-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain9bqj Chain D 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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PDB9bqj Signaling Modulation Mediated by Ligand Water Interactions with the Sodium Site at mu OR.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Q124 I144 D147 Y148 M151 H297
Binding residue
(residue number reindexed from 1)		Q60 I80 D83 Y84 M87 H233
Annotation score1
External links
PDB RCSB:9bqj, PDBe:9bqj, PDBj:9bqj
PDBsum9bqj
PubMed39220695
UniProtP42866|OPRM_MOUSE Mu-type opioid receptor (Gene Name=Oprm1)

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