Structure of PDB 6to7 Chain A Binding Site BS01

Receptor Information
>6to7 Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNLSLADVL
ATAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDR
WYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVLPELAA
RTRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWG
RIPGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMF
RQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWWL
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 chain6to7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6to7 Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		A102 S103 P123 Q126 V130 Q179 F219 I314 N318 H344
Binding residue
(residue number reindexed from 1)		A58 S59 P79 Q82 V86 Q135 F175 I237 N241 H267
Annotation score1
Binding affinityBindingDB: IC50=50nM,Ki=0.600000nM
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:6to7, PDBe:6to7, PDBj:6to7
PDBsum6to7
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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