Structure of PDB 8aum Chain B Binding Site BS02

Receptor Information
>8aum Chain B (length=366) Species: 4081 (Solanum lycopersicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGG
FLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLW
HVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTY
EISQVVEDYRRSALNAIEAGFDGIEIHGAHGFLIDQFLKDGINDRTDEYG
GSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLA
VVERLNKIQLHSGSKLAYLHVTQPRYVASEEEEARLMRTLRNAYQGTFIC
SGGYTRELGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKT
FYTQDPVVGYTDYPFL
Ligand information
Ligand IDO8I
InChIInChI=1S/C7H11NO4/c1-3-5(9)6(8-11)7(10)12-4-2/h11H,3-4H2,1-2H3/b8-6-
InChIKeyFOGXVRUMMPWXRL-VURMDHGXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)\C(=N/O)C(=O)CC
CACTVS 3.385CCOC(=O)C(=NO)C(=O)CC
OpenEye OEToolkits 3.1.0.0CCC(=O)/C(=N/O)/C(=O)OCC
OpenEye OEToolkits 3.1.0.0CCC(=O)C(=NO)C(=O)OCC
FormulaC7 H11 N O4
Nameethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate;
ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate
ChEMBL
DrugBank
ZINC
PDB chain8aum Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aum Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		F74 H185 H188 F190 H244 Y284 A286 Y370
Binding residue
(residue number reindexed from 1)		F66 H177 H180 F182 H236 Y276 A278 Y352
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8aum, PDBe:8aum, PDBj:8aum
PDBsum8aum
PubMed36846821
UniProtQ9FEW9|OPR3_SOLLC 12-oxophytodienoate reductase 3 (Gene Name=OPR3)

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