Structure of PDB 6tp6 Chain A Binding Site BS01

Receptor Information
>6tp6 Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AASEDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRN
HHMRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPY
LQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLA
IMVPQAAVMECSSVLAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMA
MAYFQIFRKLWTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLK
RVFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKA
AFSWW
Ligand information
Ligand IDNT5
InChIInChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyNPFDWHQSDBWQLH-QZTJIDSGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4
CACTVS 3.385C[CH]1CC[CH](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C(=O)N2CC(CCC2C)COc3ccc(cn3)F)c4ncccn4
FormulaC24 H25 F N4 O2
Name[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
ChEMBLCHEMBL2107822
DrugBankDB12158
ZINCZINC000043201232
PDB chain6tp6 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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PDB6tp6 Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.338 Å
Binding residue
(original residue number in PDB)		A102 S103 I122 P123 Q126 Q179 Y311 I314 N318 H344
Binding residue
(residue number reindexed from 1)		A78 S79 I98 P99 Q102 Q155 Y240 I243 N247 H273
Annotation score1
Binding affinityBindingDB: Ki=2.5nM,IC50=16nM
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:6tp6, PDBe:6tp6, PDBj:6tp6
PDBsum6tp6
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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