Structure of PDB 6tod Chain A Binding Site BS01

Receptor Information
>6tod 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
ATAICLPASLLVDITESWLFGHALCKVIPYLQTVSVSVAVLTLSFIALDR
WYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVLPELAA
RTRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWG
RQIPGTTSEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMF
RQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWWL
P
Ligand information
Ligand ID7MA
InChIInChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
InChIKeyKJPHTXTWFHVJIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(Cc1cccnc1)C(=O)CN(c2ccc(nc2)OC)S(=O)(=O)c3ccccc3C
CACTVS 3.385CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)[S](=O)(=O)c3ccccc3C
FormulaC23 H26 N4 O4 S
NameN-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide
ChEMBLCHEMBL2385132
DrugBank
ZINCZINC000095617557
PDB chain6tod 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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PDB6tod Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		P123 Q126 T127 V130 Q179 F219 I314 N318 H344 V347 Y348
Binding residue
(residue number reindexed from 1)		P79 Q82 T83 V86 Q135 F175 I237 N241 H267 V270 Y271
Annotation score1
Binding affinityBindingDB: Ki=900nM,IC50=>10000nM
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:6tod, PDBe:6tod, PDBj:6tod
PDBsum6tod
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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