Structure of PDB 4jda Chain B Binding Site BS01

Receptor Information
>4jda Chain B (length=171) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGLTKDEFSTLDSIIRTHHTFPRSPNTCTSLIAHRVDAPAHAIWRFVRDF
ANPNKYKHFIKSCTIRVNEIKVGTIREVSVVSGLPASTSVEILEVLDEEK
RILSFRVLGGEHRLNNYRSVTSVNEFVVVYSVVLESYIVDIPQGNTEEDT
RMFVDTVVKSNLQNLAVISTA
Ligand information
Ligand IDA9S
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-/m0/s1
InChIKeyJLIDBLDQVAYHNE-QHFMCZIYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
ACDLabs 12.01O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
OpenEye OEToolkits 1.7.6CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
CACTVS 3.370CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
CACTVS 3.370CC(/C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
FormulaC15 H20 O4
Name(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
ChEMBL
DrugBank
ZINCZINC000004492869
PDB chain4jda Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4jda Structural Insights into the Abscisic Acid Stereospecificity by the ABA Receptors PYR/PYL/RCAR
Resolution2.65 Å
Binding residue
(original residue number in PDB)		K79 V107 S116 L141 Y144 V192 N196
Binding residue
(residue number reindexed from 1)		K57 V80 S89 L114 Y117 V157 N161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.29,IC50=0.51uM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4jda, PDBe:4jda, PDBj:4jda
PDBsum4jda
PubMed23844015
UniProtQ9SSM7|PYL3_ARATH Abscisic acid receptor PYL3 (Gene Name=PYL3)

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