Structure of PDB 7sqo Chain R Binding Site BS01

Receptor Information
>7sqo Chain R (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVT
ITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWY
AICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVCDERWGGE
IYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIIKQIRARRKTAR
MLMVVLLVFAICYLPISILNVLKRVFGMFRETVYAWFTFSHWLVYANSAA
NPIIYNFLSGKFREEFKAAF
Ligand information
Ligand IDA6F
InChIInChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1
InChIKeyUXZAJSZFFARTEI-YRPNKDGESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N1CCC[CH](N[S](C)(=O)=O)[CH]1CO[CH]2CC[CH](CC2)c3ccccc3
ACDLabs 12.01COC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CCC(CC1)c1ccccc1
OpenEye OEToolkits 2.0.7COC(=O)N1CCC[C@@H]([C@@H]1COC2CCC(CC2)c3ccccc3)NS(=O)(=O)C
OpenEye OEToolkits 2.0.7COC(=O)N1CCCC(C1COC2CCC(CC2)c3ccccc3)NS(=O)(=O)C
CACTVS 3.385COC(=O)N1CCC[C@H](N[S](C)(=O)=O)[C@@H]1CO[C@@H]2CC[C@@H](CC2)c3ccccc3
FormulaC21 H32 N2 O5 S
Namemethyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate
ChEMBLCHEMBL4650341
DrugBankDB16962
ZINC
PDB chain7sqo Chain R Residue 505 [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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PDB7sqo Molecular mechanism of the wake-promoting agent TAK-925.
Resolution3.17 Å
Binding residue
(original residue number in PDB)		V114 Q134 T135 V138 F227 T231 I320 N324
Binding residue
(residue number reindexed from 1)		V60 Q80 T81 V84 F160 T164 I216 N220
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005515 protein binding
GO:0008188 neuropeptide receptor activity
GO:0016499 orexin receptor activity
GO:0017046 peptide hormone binding
GO:0042277 peptide binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007200 phospholipase C-activating G protein-coupled receptor signaling pathway
GO:0007218 neuropeptide signaling pathway
GO:0007268 chemical synaptic transmission
GO:0007631 feeding behavior
GO:0010840 regulation of circadian sleep/wake cycle, wakefulness
GO:0022410 circadian sleep/wake cycle process
GO:0032870 cellular response to hormone stimulus
GO:0040011 locomotion
GO:0051480 regulation of cytosolic calcium ion concentration
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
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:7sqo, PDBe:7sqo, PDBj:7sqo
PDBsum7sqo
PubMed35614071
UniProtO43614|OX2R_HUMAN Orexin receptor type 2 (Gene Name=HCRTR2)

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