Structure of PDB 5ldg Chain A Binding Site BS02

Receptor Information
>5ldg Chain A (length=310) Species: 34256 (Mentha x piperita) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRYALVTGANKGIGFEICRQLAEKGIIVILTSRNEKRGLEARQKLLKELN
VSENRLVFHQLDVTDLASVAAVAVFIKSKFGKLDILVNNAGVSGVEMVGD
VSVFNEYIEADFKALQALEAGAKEEPPFKPKANGEMIEKFEGAKDCVVTN
YYGPKRLTQALIPLLQLSPSPRIVNVSSSFGSLLLLWNEWAKGVLGDEDR
LTEERVDEVVEVFLKDIKEGKLEESQWPPHFAAERVSKAALNAYTKIAAK
KYPSFRINAICPGYAKTDITFHAGPLSVAEAAQVPVKLALLPDGGPSGCF
FPRDKALALY
Ligand information
Ligand IDIT9
InChIInChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1
InChIKeySEZLYIWMVRUIKT-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=CC(=O)[C@H](CC1)C(=C)C
CACTVS 3.385CC(=C)[CH]1CCC(=CC1=O)C
OpenEye OEToolkits 2.0.5CC1=CC(=O)C(CC1)C(=C)C
CACTVS 3.385CC(=C)[C@H]1CCC(=CC1=O)C
FormulaC10 H14 O
Name(-)-Isopiperitenone
ChEMBL
DrugBank
ZINCZINC000100065020
PDB chain5ldg Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ldg Pinpointing a Mechanistic Switch Between Ketoreduction and "Ene" Reduction in Short-Chain Dehydrogenases/Reductases.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		S97 S182 F184 F235 E238
Binding residue
(residue number reindexed from 1)		S93 S178 F180 F231 E234
Annotation score5
Enzymatic activity
Enzyme Commision number 1.3.1.82: (-)-isopiperitenone reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0052581 (-)-isopiperitenone reductase activity
GO:0070402 NADPH binding
Biological Process
GO:0006720 isoprenoid metabolic process
GO:0016114 terpenoid biosynthetic process
GO:0031525 menthol biosynthetic process
GO:0042214 terpene metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ldg, PDBe:5ldg, PDBj:5ldg
PDBsum5ldg
PubMed27411040
UniProtQ6WAU1|IPIPR_MENPI (-)-isopiperitenone reductase

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