Structure of PDB 6tq6 Chain B Binding Site BS02

Receptor Information
>6tq6 Chain B (length=301) 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
RQIPGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGM
FRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWW
L
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 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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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)		W112 I122 P123 Q126 Q179 H216 F219 I314 N318
Binding residue
(residue number reindexed from 1)		W68 I78 P79 Q82 Q135 H172 F175 I238 N242
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6tq6, PDBe:6tq6, PDBj:6tq6
PDBsum6tq6
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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