Structure of PDB 4la7 Chain A Binding Site BS01

Receptor Information
>4la7 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]
TDEEQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRRFDNP
ERYKHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDDHRVL
SFRVVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEGNTEE
DTKMFVDTVVKLNLQKLGVAATSAPM
Ligand information
Ligand IDA1O
InChIInChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3
InChIKeyIVHKSUMLZQXFPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
ACDLabs 12.01O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C
OpenEye OEToolkits 1.7.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C
FormulaC20 H24 N2 O3 S
NameQuinabactin;
1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
ChEMBL
DrugBank
ZINCZINC000008840608
PDB chain4la7 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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PDB4la7 Activation of dimeric ABA receptors elicits guard cell closure, ABA-regulated gene expression, and drought tolerance.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		P60 K64 V85 S96 E98 F112 L121 Y124 F165
Binding residue
(residue number reindexed from 1)		P50 K54 V75 S86 E88 F102 L111 Y114 F155
Annotation score1
Binding affinityMOAD: ic50=267nM
PDBbind-CN: -logKd/Ki=6.57,IC50=267nM
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:4la7, PDBe:4la7, PDBj:4la7
PDBsum4la7
PubMed23818638
UniProtO80992|PYL2_ARATH Abscisic acid receptor PYL2 (Gene Name=PYL2)

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