Structure of PDB 6tq7 Chain A Binding Site BS02

Receptor Information
>6tq7 Chain A (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 IDNVK
InChIInChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)
InChIKeyAKMNUCBQGHFICM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1
OpenEye OEToolkits 2.0.7Cc1nc2ccc(cc2o1)NC(=O)Nc3ccnc4c3nccc4
FormulaC17 H13 N5 O2
Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
ChEMBLCHEMBL291536
DrugBank
ZINCZINC000000008794
PDB chain6tq7 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tq7 Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.6636 Å
Binding residue
(original residue number in PDB)		S103 Q126 V130 T223 Y311 I314 S315 H344 Y348
Binding residue
(residue number reindexed from 1)		S59 Q82 V86 T179 Y235 I238 S239 H268 Y272
Annotation score1
Binding affinityBindingDB: IC50=40nM,Ki=14nM
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:6tq7, PDBe:6tq7, PDBj:6tq7
PDBsum6tq7
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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