Structure of PDB 4idf Chain A Binding Site BS01

Receptor Information
>4idf 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 IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4idf Chain A Residue 401 [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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PDB4idf Structural basis for the enzymatic formation of the key strawberry flavor compound 4-hydroxy-2,5-dimethyl-3(2H)-furanone
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P55 K59 L146 T150 G170 A172 G173 G174 V175 S197 K200 Y215 A233 V234 I253 V254 V265 L266 S310 R311 A312
Binding residue
(residue number reindexed from 1)		P55 K59 L146 T150 G170 A172 G173 G174 V175 S197 K200 Y215 A233 V234 I253 V254 V265 L266 S310 R311 A312
Annotation score4
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:4idf, PDBe:4idf, PDBj:4idf
PDBsum4idf
PubMed23589283
UniProtO23939|ENOX_FRAVE 2-methylene-furan-3-one reductase (Gene Name=EO)

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