Structure of PDB 5or2 Chain A Binding Site BS01

Receptor Information
>5or2 Chain A (length=179) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASELTPEERSELKNSIAEFHTYQLDPGSCSSLHAQRIHAPPELVWSIVR
RFDKPQTYKHFIKSCSVEFEMRVGCTRDVIVISGLPANTSTERLDILDDE
RRVTGFSIIGGEHRLTNYKSVTTVHRFEKENRIWTVVLESYVVDMPEGNS
EDDTRMFADTVVKLNLQKLATVAEAMARN
Ligand information
Ligand IDA4H
InChIInChI=1S/C17H22O4/c1-11-8-14(18)10-16(2,3)17(11,21)7-6-13(9-15(19)20)12-4-5-12/h6-9,12,21H,4-5,10H2,1-3H3,(H,19,20)/b7-6+,13-9+/t17-/m1/s1
InChIKeyHKEUSUYMMUPOQP-PZUGTFMISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C2CC2)O)(C)C
CACTVS 3.385CC1=CC(=O)CC(C)(C)[C]1(O)C=CC(=CC(O)=O)C2CC2
OpenEye OEToolkits 2.0.6CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C2CC2)O)(C)C
CACTVS 3.385CC1=CC(=O)CC(C)(C)[C@@]1(O)\C=C\C(=C/C(O)=O)C2CC2
FormulaC17 H22 O4
Name(2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
ChEMBL
DrugBank
ZINC
PDB chain5or2 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5or2 Insights into the in Vitro and in Vivo SAR of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain via Cross-Coupling-Mediated Syntheses
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K59 F61 A89 S92 F108 Y120 F159 A160 V163
Binding residue
(residue number reindexed from 1)		K59 F61 A87 S90 F106 Y118 F157 A158 V161
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
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:5or2, PDBe:5or2, PDBj:5or2
PDBsum5or2
PubMed
UniProtO49686|PYR1_ARATH Abscisic acid receptor PYR1 (Gene Name=PYR1)

[Back to BioLiP]