Structure of PDB 5ur6 Chain A Binding Site BS01

Receptor Information
>5ur6 Chain A (length=173) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSELTPEERSELKNSIAEFHTYQLDPGSCSSLHAQRIHAPPELVWSIVRR
FDKPQTYKHFIKSCSVEQNFEMRVGCTRDVIVISGLPANTSTERLDILDD
ERRVTGFSIIGGEHRLTNYKSVTTVHRFEKENRIWTVVLESYVVDMDTRM
FADTVVKLNLQKLATVAEAMARN
Ligand information
Ligand ID8KM
InChIInChI=1S/C18H18N2O2S/c1-13-2-4-14(5-3-13)12-23(21,22)20-17-9-8-16(11-19)18(10-17)15-6-7-15/h2-5,8-10,15,20H,6-7,12H2,1H3
InChIKeyPVSUTUAFYDGUTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1
ACDLabs 12.01C1CC1c2c(ccc(c2)NS(Cc3ccc(cc3)C)(=O)=O)C#N
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N
FormulaC18 H18 N2 O2 S
NameN-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5ur6 Chain A Residue 207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ur6 A Rationally Designed Agonist Defines Subfamily IIIA Abscisic Acid Receptors As Critical Targets for Manipulating Transpiration.
Resolution1.631 Å
Binding residue
(original residue number in PDB)		F61 A89 S92 E94 F108 I110 L117 Y120 V163
Binding residue
(residue number reindexed from 1)		F60 A88 S91 E93 F107 I109 L116 Y119 V155
Annotation score1
Binding affinityMOAD: ic50=87nM
PDBbind-CN: -logKd/Ki=7.06,IC50=87nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004864 protein phosphatase inhibitor activity
GO:0005515 protein binding
GO:0010427 abscisic acid binding
GO:0038023 signaling receptor activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0044389 ubiquitin-like protein ligase binding
Biological Process
GO:0009738 abscisic acid-activated signaling pathway
GO:1902584 positive regulation of response to water deprivation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005773 vacuole
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009705 plant-type vacuole membrane
GO:0062049 protein phosphatase inhibitor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ur6, PDBe:5ur6, PDBj:5ur6
PDBsum5ur6
PubMed28949512
UniProtO49686|PYR1_ARATH Abscisic acid receptor PYR1 (Gene Name=PYR1)

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