Structure of PDB 5ur5 Chain A Binding Site BS01

Receptor Information
>5ur5 Chain A (length=174) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPEERSELKNSIAEFHTYQLDPGSCSSLHAQRIHAPPELVWSIVRRFDK
PQTYKHFIKSCSVEQNFEMRVGCTRDVIVISGLPANTSTERLDILDDERR
VTGFSIIGGEHRLTNYKSVTTVHRFEKENRIWTVVLESYVVDMPSEDDTR
MFADTVVKLNLQKLATVAEAMARN
Ligand information
Ligand ID8KP
InChIInChI=1S/C18H20N2O2S/c1-4-16-10-17(9-14(3)18(16)11-19)20-23(21,22)12-15-7-5-13(2)6-8-15/h5-10,20H,4,12H2,1-3H3
InChIKeyJJJGFSNVNAZOCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C
FormulaC18 H20 N2 O2 S
NameN-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5ur5 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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PDB5ur5 A Rationally Designed Agonist Defines Subfamily IIIA Abscisic Acid Receptors As Critical Targets for Manipulating Transpiration.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		I62 A89 S92 E94 F108 H115 L117 Y120 F159
Binding residue
(residue number reindexed from 1)		I58 A85 S88 E90 F104 H111 L113 Y116 F152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.14,IC50=72nM
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:5ur5, PDBe:5ur5, PDBj:5ur5
PDBsum5ur5
PubMed28949512
UniProtO49686|PYR1_ARATH Abscisic acid receptor PYR1 (Gene Name=PYR1)

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