Structure of PDB 6tq7 Chain A Binding Site BS01

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 401 [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)		P123 Q126 A127 M176 Q179 T223
Binding residue
(residue number reindexed from 1)		P79 Q82 A83 M132 Q135 T179
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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Biological Process
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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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