Structure of PDB 4c94 Chain E Binding Site BS01

Receptor Information
>4c94 Chain E (length=161) Species: 3747 (Fragaria x ananassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMAGVFTYESEFTSVIPPPKLFKAFVLDADNLIPKIAPQAVKSAEIIEGD
GGVGTIKKIHLGEGSEYSYVKHKIDGIDKDNFVYSYSIIEGDAIGDKIEK
ISYEIKLVASGGGSIIKSTSHYHTKGEVEIKEEHVKAGKERAAGLFKIIE
NHLLAHPEEYN
Ligand information
Ligand IDKXN
InChIInChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
InChIKeyPFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
CACTVS 3.341O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3
CACTVS 3.341O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
FormulaC15 H14 O6
Name(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
ChEMBLCHEMBL311498
DrugBankDB14086
ZINCZINC000000119983
PDB chain4c94 Chain E Residue 160 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c94 The Strawberry Pathogenesis-Related 10 (Pr-10) Fra a Proteins Control Flavonoid Biosynthesis by Binding to Metabolic Intermediates.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D28 A38 L59 H70 R139 L143
Binding residue
(residue number reindexed from 1)		D30 A40 L61 H72 R141 L145
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004864 protein phosphatase inhibitor activity
GO:0010427 abscisic acid binding
GO:0038023 signaling receptor activity
Biological Process
GO:0006952 defense response
GO:0009738 abscisic acid-activated signaling pathway
GO:0009813 flavonoid biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c94, PDBe:4c94, PDBj:4c94
PDBsum4c94
PubMed24133217
UniProtD0E0C7|FRA13_FRAAN Major strawberry allergen Fra a 1-3 (Gene Name=FRAA3)

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