Structure of PDB 6tq6 Chain A Binding Site BS01

Receptor Information
>6tq6 Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHM
RTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQA
VSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMV
PQAAVMECSSFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQI
FRKLWGQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFRQASD
REAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSW
Ligand information
Ligand IDNVH
InChIInChI=1S/C19H13F3N4O5S2/c1-32(28,29)13-7-12(8-23-9-13)26-19(27)25(10-14-15(21)5-11(20)6-16(14)22)18-17(33(26,30)31)3-2-4-24-18/h2-9H,10H2,1H3
InChIKeyLWKUASRJTUZHSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1cncc(c1)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(cnc1)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F
FormulaC19 H13 F3 N4 O5 S2
Name2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
ChEMBLCHEMBL4592653
DrugBank
ZINC
PDB chain6tq6 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]
PDB6tq6 Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.546 Å
Binding residue
(original residue number in PDB)		S103 W112 I122 P123 Q126 Q179 F219 I314 N318
Binding residue
(residue number reindexed from 1)		S76 W85 I95 P96 Q99 Q152 F181 I232 N236
Annotation score1
Binding affinityBindingDB: Ki=16nM
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:6tq6, PDBe:6tq6, PDBj:6tq6
PDBsum6tq6
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

[Back to BioLiP]