Structure of PDB 6tpj Chain A Binding Site BS01

Receptor Information
>6tpj Chain A (length=499) Species: 9606,272844 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLHPKEYAWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNLFIVNL
SLAAVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSALTLS
CIALDRWYAICHPLMFKSTAKRALNSIVIIWIVSCIIMIPQAIVMECSTV
FPGLADKTTAFTVCDERWGGEIAPKMYHICFFLVTYAAPLCLMVLLYLQI
FRKLWCRQGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFD
RGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGN
VKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASA
VGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRA
MSFSKQIRARRKTARMLMVVVLVFAICYAPISILNVLKRVFGMFAHTEDR
ETVYAWFAFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSWWWLGVHH
Ligand information
Ligand IDSUV
InChIInChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
InChIKeyJYTNQNCOQXFQPK-MRXNPFEDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2cc(ccc2n1nccn1)C)N5C(C)CCN(c3nc4cc(Cl)ccc4o3)CC5
CACTVS 3.385C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)Cl)n5nccn5
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H]2C)c3nc4cc(ccc4o3)Cl)n5nccn5
CACTVS 3.385C[CH]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
FormulaC23 H23 Cl N6 O2
Name[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone;
suvorexant
ChEMBLCHEMBL1083659
DrugBankDB09034
ZINCZINC000049036447
PDB chain6tpj Chain A Residue 1202 [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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PDB6tpj Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		A110 T111 I130 Q134 T135 Q187 F227 I320 N324 H350
Binding residue
(residue number reindexed from 1)		A64 T65 I84 Q88 T89 Q141 F181 I431 N435 H461
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:6tpj, PDBe:6tpj, PDBj:6tpj
PDBsum6tpj
PubMed31860301
UniProtO43614|OX2R_HUMAN Orexin receptor type 2 (Gene Name=HCRTR2);
Q9V2J8

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