Structure of PDB 7l1v Chain R Binding Site BS01

Receptor Information
>7l1v 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]
WVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVT
ITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWY
AICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKT
TLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWEIK
QIRARRKTARMLMVVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYA
WFTFSHWLVYANSAANPIIYNFLSGKFREEFKAA
Ligand information
Ligand IDXGD
InChIInChI=1S/C33H32N6O5S/c1-38(2)33(41)26-10-7-9-24(21-26)25-14-15-30(44-3)31(22-25)45(42,43)37-27-11-6-8-23(20-27)16-17-34-32(40)28-12-4-5-13-29(28)39-35-18-19-36-39/h4-15,18-22,37H,16-17H2,1-3H3,(H,34,40)
InChIKeyAMTAVIZAVFJXIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1cccc(c1)c2ccc(c(c2)S(=O)(=O)Nc3cccc(c3)CCNC(=O)c4ccccc4n5nccn5)OC
ACDLabs 12.01N(C(=O)c1ccccc1n2nccn2)CCc5cc(NS(c4cc(c3cc(C(=O)N(C)C)ccc3)ccc4OC)(=O)=O)ccc5
CACTVS 3.385COc1ccc(cc1[S](=O)(=O)Nc2cccc(CCNC(=O)c3ccccc3n4nccn4)c2)c5cccc(c5)C(=O)N(C)C
FormulaC33 H32 N6 O5 S
Name4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide
ChEMBLCHEMBL5091326
DrugBank
ZINC
PDB chain7l1v Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7l1v Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		C107 T111 V114 W120 P131 Q134 V138 M191 C210 N324 Y343 H350
Binding residue
(residue number reindexed from 1)		C53 T57 V60 W66 P77 Q80 V84 M137 C156 N230 Y249 H256
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0016499 orexin receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007631 feeding behavior
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7l1v, PDBe:7l1v, PDBj:7l1v
PDBsum7l1v
PubMed33547286
UniProtO43614|OX2R_HUMAN Orexin receptor type 2 (Gene Name=HCRTR2)

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