Structure of PDB 4c94 Chain A Binding Site BS01

Receptor Information
>4c94 Chain A (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 A 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)		L59 S63 H70 R139
Binding residue
(residue number reindexed from 1)		L61 S65 H72 R141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.05,Kd=8.9uM
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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