Structure of PDB 9ija Chain R Binding Site BS01

Receptor Information
>9ija Chain R (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGGVIKSIFTFVLIVEFIIGNLGNSFIALVNCIDWVKGRKISSVDRILTA
LAISRISLVWLIFGSWCVSVFFPALFATEKMFRMLTNIWTVINHFSVWLA
TGLGTFYFLKIANFSNSIFLYLKWRVKKVVLVLLLVTSVFLFLNIALINI
HINASINGRFSSLIVLTSTVFIFIPFTLSLAMFLLLIFSMWKHRKKMQHT
VKISGDASTKAHRGVKSVITFFLLYAIFSLSFFISVWTSERLEENLIILS
QVMGMAYPSCHSCVLILGNKKLRQASLSVLLWLR
Ligand information
Ligand IDA1AEI
InChIInChI=1S/C13H10F3N7/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-5-3-2-4-8(9)11-20-22-23-21-11/h2-6H,1H3,(H,17,18,19)(H,20,21,22,23)
InChIKeyXXKGCSWBGJTTJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(C)nc(n1)Nc1ccccc1c1nnn[NH]1
FormulaC13 H10 F3 N7
Name4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain9ija Chain R Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9ija Bitter taste receptor TAS2R14 activation and G protein assembly by an intracellular agonist.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		G104 Y107 S194 M197 F198 L201 S232 F236 Y240
Binding residue
(residue number reindexed from 1)		G104 Y107 S179 M182 F183 L186 S217 F221 Y225
Annotation score1
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0008527 taste receptor activity
GO:0033038 bitter taste receptor activity
Biological Process
GO:0001580 detection of chemical stimulus involved in sensory perception of bitter taste
GO:0007186 G protein-coupled receptor signaling pathway
GO:0050909 sensory perception of taste
Cellular Component
GO:0005886 plasma membrane
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:9ija, PDBe:9ija, PDBj:9ija
PDBsum9ija
PubMed38969802
UniProtQ9NYV8|T2R14_HUMAN Taste receptor type 2 member 14 (Gene Name=TAS2R14)

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