Structure of PDB 8aua Chain B Binding Site BS02

Receptor Information
>8aua Chain B (length=365) Species: 4081 (Solanum lycopersicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGF
LITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWH
VGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYE
ISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGG
SLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAV
VERLNKIQLHSGSKLAYLHVTQPRYVASEEEEARLMRTLRNAYQGTFICS
GGYTRELGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKTF
YTQDPVVGYTDYPFL
Ligand information
Ligand IDL9I
InChIInChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5-
InChIKeyIACSYDRIOYGJNH-ALCCZGGFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)C(=N/O)\C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)/C(=N\O)/C(=O)C
CACTVS 3.385CCOC(=O)C(=NO)C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)C(=NO)C(=O)C
FormulaC6 H9 N O4
Nameethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate
ChEMBL
DrugBank
ZINCZINC000012345800
PDB chain8aua Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8aua Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H185 H188 Y190 H244 Y284 A286
Binding residue
(residue number reindexed from 1)		H176 H179 Y181 H235 Y275 A277
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.42: 12-oxophytodienoate reductase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016629 12-oxophytodienoate reductase activity
GO:0042802 identical protein binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009695 jasmonic acid biosynthetic process
GO:0031408 oxylipin biosynthetic process
Cellular Component
GO:0005777 peroxisome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8aua, PDBe:8aua, PDBj:8aua
PDBsum8aua
PubMed36846821
UniProtQ9FEW9|OPR3_SOLLC 12-oxophytodienoate reductase 3 (Gene Name=OPR3)

[Back to BioLiP]