Structure of PDB 6tot Chain B Binding Site BS03

Receptor Information
>6tot Chain B (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNLSLAD
VLATAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIAL
DRWYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVLPEL
AARTRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKL
WGRQIPGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVF
GMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFS
WWL
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 B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		A102 S103 P123 Q126 F219 I314 H344
Binding residue
(residue number reindexed from 1)		A60 S61 P81 Q84 F177 I240 H270
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

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

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