Structure of PDB 3jrs Chain B Binding Site BS01

Receptor Information
>3jrs Chain B (length=173) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRF
DRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDD
RRVTGFSITGGEHRLRNYKSVTTVHRFEIWTVVLESYVVDVPEGNSEEDT
RLFADTVIRLNLQKLASITEAMN
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 chain3jrs Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jrs Structural basis of abscisic acid signalling
Resolution2.05 Å
Binding residue
(original residue number in PDB)		K86 A116 F135 F189 V193
Binding residue
(residue number reindexed from 1)		K57 A87 F106 F153 V157
Annotation score4
Binding affinityMOAD: Kd=52uM
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:0006952 defense response
GO:0009738 abscisic acid-activated signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009536 plastid
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:3jrs, PDBe:3jrs, PDBj:3jrs
PDBsum3jrs
PubMed19855379
UniProtQ8VZS8|PYL1_ARATH Abscisic acid receptor PYL1 (Gene Name=PYL1)

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