Structure of PDB 3k90 Chain D Binding Site BS01

Receptor Information
>3k90 Chain D (length=180) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASELTPEERSELKNSIAEFHTYQLDPGSCSSLHAQRIHAPPELVWSIVR
RFDKPQTYKHFIKSCSVEQNFEMRVGCTRDVIVISGLPANTSTERLDILD
DERRVTGFSIIGGEHRLTNYKSVTTVHRFEKENRIWTVVLESYVVDMPEG
NSEDDTRMFADTVVKLNLQKLATVAEAMAR
Ligand information
Ligand IDA8S
InChIInChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
InChIKeyJLIDBLDQVAYHNE-YKALOCIXSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
OpenEye OEToolkits 1.7.0CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
CACTVS 3.352CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
CACTVS 3.352CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
OpenEye OEToolkits 1.7.0CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C
FormulaC15 H20 O4
Name(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;
(+)-abscisic acid;
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid
ChEMBLCHEMBL288040
DrugBankDB16829
ZINCZINC000004492870
PDB chain3k90 Chain D Residue 192 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k90 The abscisic acid receptor PYR1 in complex with abscisic acid.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K59 P88 A89 S92 F108 F159 V163
Binding residue
(residue number reindexed from 1)		K59 P88 A89 S92 F108 F159 V163
Annotation score4
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3k90, PDBe:3k90, PDBj:3k90
PDBsum3k90
PubMed19898494
UniProtO49686|PYR1_ARATH Abscisic acid receptor PYR1 (Gene Name=PYR1)

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