Structure of PDB 6tq4 Chain A Binding Site BS01

Receptor Information
>6tq4 Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNH
HMRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYL
QAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAI
MVPQAAVMECSSVFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAY
FQIFRKLWVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFR
QASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSW
Ligand information
Ligand IDNV8
InChIInChI=1S/C21H23N3O3S/c25-28(26,17-7-2-1-3-8-17)24-14-6-11-21(24)12-15-23(16-13-21)20-22-18-9-4-5-10-19(18)27-20/h1-5,7-10H,6,11-16H2
InChIKeyKIKWLYIDCILHAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N2CCCC23CCN(CC3)c4nc5ccccc5o4
CACTVS 3.385O=[S](=O)(N1CCCC12CCN(CC2)c3oc4ccccc4n3)c5ccccc5
FormulaC21 H23 N3 O3 S
Name2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole
ChEMBLCHEMBL4590386
DrugBank
ZINC
PDB chain6tq4 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tq4 Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.299 Å
Binding residue
(original residue number in PDB)		C99 I122 P123 Q126 Q179 F219 I314 N318
Binding residue
(residue number reindexed from 1)		C74 I97 P98 Q101 Q154 F184 I236 N240
Annotation score1
Binding affinityBindingDB: Ki=79nM
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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Cellular Component
External links
PDB RCSB:6tq4, PDBe:6tq4, PDBj:6tq4
PDBsum6tq4
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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