Structure of PDB 4idc Chain A Binding Site BS02

Receptor Information
>4idc 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 ID1XX
InChIInChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1
InChIKeyINAXVXBDKKUCGI-GSVOUGTGSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H]1OC(=C(O)C1=O)C
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)C(=C(O1)C)O
ACDLabs 12.01O=C1C(O)=C(OC1C)C
OpenEye OEToolkits 1.7.6CC1C(=O)C(=C(O1)C)O
CACTVS 3.370C[CH]1OC(=C(O)C1=O)C
FormulaC6 H8 O3
Name(2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one
ChEMBL
DrugBank
ZINCZINC000084397754
PDB chain4idc Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4idc Structural basis for the enzymatic formation of the key strawberry flavor compound 4-hydroxy-2,5-dimethyl-3(2H)-furanone
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V56 K59
Binding residue
(residue number reindexed from 1)		V56 K59
Annotation score5
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:4idc, PDBe:4idc, PDBj:4idc
PDBsum4idc
PubMed23589283
UniProtO23939|ENOX_FRAVE 2-methylene-furan-3-one reductase (Gene Name=EO)

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