Structure of PDB 6tot Chain A Binding Site BS01

Receptor Information
>6tot 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]
SEDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHH
MRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQ
AVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIM
VPQAAVMECSSVRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMA
YFQIFRKLWEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGM
FRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWW
Ligand information
Ligand IDNRK
InChIInChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
InChIKeyMUGXRYIUWFITCP-PGRDOPGGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cnc(n1)C)OCC2(CC2C(=O)Nc3ccc(cn3)F)c4cccc(c4)F
CACTVS 3.385Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1
OpenEye OEToolkits 2.0.7Cc1c(cnc(n1)C)OC[C@]2(C[C@H]2C(=O)Nc3ccc(cn3)F)c4cccc(c4)F
CACTVS 3.385Cc1ncc(OC[C]2(C[CH]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1
FormulaC22 H20 F2 N4 O2
Name(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
ChEMBLCHEMBL3545367
DrugBankDB11951
ZINCZINC000118073503
PDB chain6tot Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tot Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		S103 P123 Q126 I314 H344
Binding residue
(residue number reindexed from 1)		S77 P97 Q100 I238 H268
Annotation score1
Binding affinityBindingDB: Ki=2.5nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6tot, PDBe:6tot, PDBj:6tot
PDBsum6tot
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

[Back to BioLiP]