Structure of PDB 6tpg Chain A Binding Site BS01

Receptor Information
>6tpg Chain A (length=504) Species: 9606,272844 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEFLRYLWREYLHPKEYAWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMR
TVTNLFIVNLSLAAVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTV
SVSVSALTLSCIALDRWYAICHPLMFKSTAKRALNSIVIIWIVSCIIMIP
QAIVMECSTVFPTTAFTVCDERWGGEIAPKMYHICFFLVTYAAPLCLMVL
LYLQIFRKLWCRQGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMF
IGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLE
EKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAI
PIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFREN
CKKRAMSFSKQIRARRKTARMLMVVVLVFAICYAPISILNVLKRVFGMFA
HTEDRETVYAWFAFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSWWWL
GVHH
Ligand information
Ligand ID7MA
InChIInChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
InChIKeyKJPHTXTWFHVJIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(Cc1cccnc1)C(=O)CN(c2ccc(nc2)OC)S(=O)(=O)c3ccccc3C
CACTVS 3.385CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)[S](=O)(=O)c3ccccc3C
FormulaC23 H26 N4 O4 S
NameN-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide
ChEMBLCHEMBL2385132
DrugBank
ZINCZINC000095617557
PDB chain6tpg Chain A Residue 1201 [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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PDB6tpg Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.741 Å
Binding residue
(original residue number in PDB)		Q134 V138 F227 I320 N324 H350 V353 Y354
Binding residue
(residue number reindexed from 1)		Q98 V102 F186 I436 N440 H466 V469 Y470
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:6tpg, PDBe:6tpg, PDBj:6tpg
PDBsum6tpg
PubMed31860301
UniProtO43614|OX2R_HUMAN Orexin receptor type 2 (Gene Name=HCRTR2);
Q9V2J8

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