Structure of PDB 5jnn Chain A Binding Site BS01

Receptor Information
>5jnn Chain A (length=175) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRRFDNPERY
KHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDDHRVLSFR
VVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEGNTEEDTK
MFVDTVVKLNLQKLGVAATSAPMHD
Ligand information
Ligand ID6LM
InChIInChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)/b5-4+/t10-,13-,14-,15+/m1/s1
InChIKeyGUHARHDZDIMRCB-UXXKCKHWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](CC(O)=O)\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
OpenEye OEToolkits 2.0.4CC(CC(=O)O)C=CC1(C2(CC(=O)CC1(OC2)C)C)O
OpenEye OEToolkits 2.0.4C[C@@H](CC(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O
CACTVS 3.385C[CH](CC(O)=O)C=C[C]1(O)[C]2(C)CO[C]1(C)CC(=O)C2
ACDLabs 12.01C12(COC(C)(C1([C@H]=CC(C)CC(O)=O)O)CC(C2)=O)C
FormulaC15 H22 O5
Name(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
ChEMBL
DrugBank
ZINCZINC000584904706
PDB chain5jnn Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jnn Co-evolution of Hormone Metabolism and Signaling Networks Expands Plant Adaptive Plasticity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K64 Y124 N173
Binding residue
(residue number reindexed from 1)		K51 Y111 N160
Annotation score1
Binding affinityMOAD: ic50=4504nM
PDBbind-CN: -logKd/Ki=5.35,IC50=4504nM
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:5jnn, PDBe:5jnn, PDBj:5jnn
PDBsum5jnn
PubMed27518563
UniProtO80992|PYL2_ARATH Abscisic acid receptor PYL2 (Gene Name=PYL2)

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