Structure of PDB 4lg5 Chain A Binding Site BS01

Receptor Information
>4lg5 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]
SEQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRRFDNPER
YKHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDDHRVLSF
RVVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEGNTEEDT
KMFVDTVVKLNLQKLGVAATSAPMH
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 chain4lg5 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lg5 An ABA-mimicking ligand that reduces water loss and promotes drought resistance in plants.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		K64 R83 A93 E98 F112 H119 F165 V169
Binding residue
(residue number reindexed from 1)		K52 R71 A81 E86 F100 H107 F153 V157
Annotation score1
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:4lg5, PDBe:4lg5, PDBj:4lg5
PDBsum4lg5
PubMed23835477
UniProtO80992|PYL2_ARATH Abscisic acid receptor PYL2 (Gene Name=PYL2)

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