Structure of PDB 4ide Chain A Binding Site BS02

Receptor Information
>4ide Chain A (length=321) Species: 57918 (Fragaria vesca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAAAPSESIPSVNKAWVYSEYGKTSDVLKFDPSVAVPEIKEDQVLIKVVA
ASLNPVDFKRALGYFKDTDSPLPTIPGYDVAGVVVKVGSQVTKFKVGDEV
YGDLNETALVNPTRFGSLAEYTAADERVLAHKPKNLSFIEAASLPLAIET
AHEGLERAELSAGKSVLVLGGAGGVGTHIIQLAKHVFGASKVAATASTKK
LDLLRTLGADLAIDYTKENFEDLPEKFDVVYDAVGETDKAVKAVKEGGKV
VTIVGPATPPAILFVLTSKGSVLEKLKPYLESGKVKPVLDPTSPYPFTKV
VEAFGYLESSRATGKVVVYPI
Ligand information
Ligand ID3XX
InChIInChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+
InChIKeyCWXWDRXNERDGHE-HWKANZROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC=C1C(=O)C(=C(O1)C)O
OpenEye OEToolkits 1.7.6C/C=C/1\C(=O)C(=C(O1)C)O
CACTVS 3.370C\C=C/1OC(=C(O)C/1=O)C
CACTVS 3.370CC=C1OC(=C(O)C1=O)C
ACDLabs 12.01O=C1C(\OC(=C1O)C)=C/C
FormulaC7 H8 O3
Name(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
ChEMBL
DrugBank
ZINC
PDB chain4ide Chain A Residue 402 [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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PDB4ide Structural basis for the enzymatic formation of the key strawberry flavor compound 4-hydroxy-2,5-dimethyl-3(2H)-furanone
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V56 L146
Binding residue
(residue number reindexed from 1)		V56 L146
Annotation score2
Enzymatic activity
Enzyme Commision number 1.3.1.105: 2-methylene-furan-3-one reductase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0102978 furaneol oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4ide, PDBe:4ide, PDBj:4ide
PDBsum4ide
PubMed23589283
UniProtO23939|ENOX_FRAVE 2-methylene-furan-3-one reductase (Gene Name=EO)

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