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6TPJ

Crystal structure of the Orexin-2 receptor in complex with suvorexant at 2.76 A resolution

Summary for 6TPJ
Entry DOI10.2210/pdb6tpj/pdb
DescriptorOrexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, OLEIC ACID, [(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, ... (6 entities in total)
Functional Keywords7tm, gpcr, membrane protein
Biological sourceHomo sapiens (Human)
More
Total number of polymer chains2
Total formula weight140024.38
Authors
Primary citationRappas, M.,Ali, A.A.E.,Bennett, K.A.,Brown, J.D.,Bucknell, S.J.,Congreve, M.,Cooke, R.M.,Cseke, G.,de Graaf, C.,Dore, A.S.,Errey, J.C.,Jazayeri, A.,Marshall, F.H.,Mason, J.S.,Mould, R.,Patel, J.C.,Tehan, B.G.,Weir, M.,Christopher, J.A.
Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63:1528-1543, 2020
Cited by
PubMed Abstract: The orexin system, which consists of the two G protein-coupled receptors OX and OX, activated by the neuropeptides OX-A and OX-B, is firmly established as a key regulator of behavioral arousal, sleep, and wakefulness and has been an area of intense research effort over the past two decades. X-ray structures of the receptors in complex with 10 new antagonist ligands from diverse chemotypes are presented, which complement the existing structural information for the system and highlight the critical importance of lipophilic hotspots and water molecules for these peptidergic GPCR targets. Learnings from the structural information regarding the utility of pharmacophore models and how selectivity between OX and OX can be achieved are discussed.
PubMed: 31860301
DOI: 10.1021/acs.jmedchem.9b01787
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.74 Å)
Structure validation

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