Structure of PDB 4wvo Chain A Binding Site BS01

Receptor Information
>4wvo Chain A (length=174) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELTPEERSELKNSIAEFHTYQLDPGSCSSLHAQRIHAPPELVWSIVRRF
DKPQTYRHFIKSCSVEMRVGCTRDIIVISGLPANTSTERLDILDDERRVT
GASIIGGEHRLTNYKSVTTVHRFEKENRIWTVVLESYVVDMPEGNSEDDT
RMLADTVVKLNLQKLATVAEAMAR
Ligand information
Ligand ID3UZ
InChIInChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1
InChIKeyKWLVWJPJKJMCSH-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2)Cl)OCC#C
CACTVS 3.385COc1cc(CCNC(=O)[CH](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
CACTVS 3.385COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
OpenEye OEToolkits 1.9.2COc1cc(ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C
ACDLabs 12.01Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2
FormulaC23 H22 Cl N O4
Name(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide;
Mandipropamid
ChEMBL
DrugBank
ZINCZINC000029126748
PDB chain4wvo Chain A Residue 201 [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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PDB4wvo Agrochemical control of plant water use using engineered abscisic acid receptors.
Resolution2.251 Å
Binding residue
(original residue number in PDB)		R59 F61 E94 A108 S109 I110 H115 L117 Y120 V163
Binding residue
(residue number reindexed from 1)		R57 F59 E88 A102 S103 I104 H109 L111 Y114 V157
Annotation score1
Binding affinityMOAD: ic50=32nM
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
GO:0044389 ubiquitin-like protein ligase binding
Biological Process
GO:0009738 abscisic acid-activated signaling pathway
GO:1902584 positive regulation of response to water deprivation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005773 vacuole
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009705 plant-type vacuole membrane
GO:0062049 protein phosphatase inhibitor complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4wvo, PDBe:4wvo, PDBj:4wvo
PDBsum4wvo
PubMed25652827
UniProtO49686|PYR1_ARATH Abscisic acid receptor PYR1 (Gene Name=PYR1)

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