Structure of PDB 3kdi Chain A Binding Site BS01

Receptor Information
>3kdi Chain A (length=181) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKGLTDEEQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRR
FDNPERYKHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDD
HRVLSFRVVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEG
NTEEDTKMFVDTVVKLNLQKLGVAATSAPMH
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 chain3kdi Chain A Residue 191 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kdi Structural insights into the mechanism of abscisic acid signaling by PYL proteins
Resolution2.379 Å
Binding residue
(original residue number in PDB)		K64 A93 L121 Y124 V169
Binding residue
(residue number reindexed from 1)		K58 A87 L115 Y118 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
Biological Process
GO:0009738 abscisic acid-activated signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005886 plasma 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:3kdi, PDBe:3kdi, PDBj:3kdi
PDBsum3kdi
PubMed19893533
UniProtO80992|PYL2_ARATH Abscisic acid receptor PYL2 (Gene Name=PYL2)

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