Structure of PDB 6tos Chain A Binding Site BS01

Receptor Information
>6tos Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHH
MRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQ
AVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIM
VPQAAVMECSSVRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMA
YFQIFRKLWGEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFG
MFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSW
WL
Ligand information
Ligand IDNRE
InChIInChI=1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1
InChIKeyTWCRHJLMMAYSTE-ZFWWWQNUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC(N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br
CACTVS 3.385COc1c(F)cccc1C(=O)N2C[CH](C)CC[CH]2CNc3ccc(Br)cn3
CACTVS 3.385COc1c(F)cccc1C(=O)N2C[C@@H](C)CC[C@H]2CNc3ccc(Br)cn3
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@H](N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br
FormulaC20 H23 Br F N3 O2
Name[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone
ChEMBLCHEMBL2413522
DrugBank
ZINCZINC000096917227
PDB chain6tos 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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PDB6tos Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		A102 S103 P123 Q126 A127 Q179 F219 H344
Binding residue
(residue number reindexed from 1)		A76 S77 P97 Q100 A101 Q153 F185 H269
Annotation score1
Binding affinityBindingDB: Ki=2.0nM
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:6tos, PDBe:6tos, PDBj:6tos
PDBsum6tos
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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