Structure of PDB 6tos Chain B Binding Site BS01

Receptor Information
>6tos Chain B (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNL
SLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLS
FIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSV
LPELAARTRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQI
FRKLWGRQIPGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVL
KRVFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFK
AAFSWWL
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 B 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 Q179 F219 N318 H344 V347
Binding residue
(residue number reindexed from 1)		A64 S65 P85 Q88 Q141 F181 N248 H274 V277
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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