Structure of PDB 8aya Chain A Binding Site BS01

Receptor Information
>8aya Chain A (length=188) Species: 2711 (Citrus sinensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTYTTHHLAIPSGVTQDEFDELKQSVVEFHTYQLSQAQCSSLLAQRIRAP
NDVVWSIVRRFDQPQTYKHFIKSCSVSDNFTMAVGSTRDVNVISGLPAAT
STERLDILDDDRQVTGFSIIGGEHRLRNYRSVTSVHGFNRDGAICTVVLE
SYVVDVPEGNTEEDTRLFADTVVKLNLQKLVSVAESQV
Ligand information
Ligand IDA1O
InChIInChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3
InChIKeyIVHKSUMLZQXFPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
ACDLabs 12.01O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C
OpenEye OEToolkits 1.7.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C
FormulaC20 H24 N2 O3 S
NameQuinabactin;
1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
ChEMBL
DrugBank
ZINCZINC000008840608
PDB chain8aya Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aya Structure-guided engineering of a receptor-agonist pair for inducible activation of the ABA adaptive response to drought.
Resolution1.742 Å
Binding residue
(original residue number in PDB)		K88 A118 E123 F137 H144 Y149 F188 V192
Binding residue
(residue number reindexed from 1)		K68 A98 E103 F117 H124 Y129 F168 V172
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004864 protein phosphatase inhibitor activity
GO:0010427 abscisic acid binding
GO:0038023 signaling receptor activity
Biological Process
GO:0009738 abscisic acid-activated signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8aya, PDBe:8aya, PDBj:8aya
PDBsum8aya
PubMed36897942
UniProtA0A067E666

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