Structure of PDB 6tq9 Chain A Binding Site BS01

Receptor Information
>6tq9 Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHH
MRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQ
AVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIM
VPQAAVMECSSVAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAY
FQIFRKLWGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKR
VFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAA
FSWW
Ligand information
Ligand IDNVN
InChIInChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
InChIKeyJTARFZSNUAGHRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2cc(cc(c2n1)F)F)NC(=O)Nc3ccc(cc3)N(C)C
CACTVS 3.385CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1
FormulaC19 H18 F2 N4 O
Name1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea
ChEMBLCHEMBL1334465
DrugBank
ZINCZINC000003995426
PDB chain6tq9 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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PDB6tq9 Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.655 Å
Binding residue
(original residue number in PDB)		C99 S103 W112 I122 P123 Q126 A127 Q179 F219
Binding residue
(residue number reindexed from 1)		C73 S77 W86 I96 P97 Q100 A101 Q153 F184
Annotation score1
Binding affinityBindingDB: Ki=22nM,Kd=27nM
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:6tq9, PDBe:6tq9, PDBj:6tq9
PDBsum6tq9
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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