Structure of PDB 3w9r Chain A Binding Site BS01

Receptor Information
>3w9r Chain A (length=171) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGLETVQYVRTHHQHLCRENQCTSALVKHIKAPLHLVWSLVRRFDQPQKY
KPFVSRCTVIGDPEIGSLREVNVKSGLPATTSTERLELLDDEEHILGIKI
IGGDHRLKNYSSILTVHPEIIEGRAGTMVIESFVVDVPQGNTKDETCYFV
EALIRCNLKSLADVSERLASQ
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 chain3w9r Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w9r Mechanism of high-affinity abscisic acid binding to PYL9/RCAR1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K63 S94 L165 N169
Binding residue
(residue number reindexed from 1)		K51 S82 L153 N157
Annotation score4
Binding affinityMOAD: Kd=0.66uM
PDBbind-CN: -logKd/Ki=6.18,Kd=0.66uM
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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3w9r, PDBe:3w9r, PDBj:3w9r
PDBsum3w9r
PubMed24645846
UniProtQ84MC7|PYL9_ARATH Abscisic acid receptor PYL9 (Gene Name=PYL9)

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