Structure of PDB 3kb3 Chain A Binding Site BS01

Receptor Information
>3kb3 Chain A (length=176) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRRFDNPER
YKHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDDHRVLSF
RVVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEGNTEEDT
KMFVDTVVKLNLQKLGVAATSAPMHD
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 chain3kb3 Chain A Residue 189 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kb3 Agate-latch-lock mechanism for hormone signalling by abscisic acid receptors
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K64 A93 S96 F112 H119 Y124 F165 V169
Binding residue
(residue number reindexed from 1)		K52 A81 S84 F100 H107 Y112 F153 V157
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.82,IC50=0.15uM
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:3kb3, PDBe:3kb3, PDBj:3kb3
PDBsum3kb3
PubMed
UniProtO80992|PYL2_ARATH Abscisic acid receptor PYL2 (Gene Name=PYL2)

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