Structure of PDB 5ywg Chain A Binding Site BS02

Receptor Information
>5ywg Chain A (length=366) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSKFVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDL
STGNMVHASYLLTSGDLRFLFTAPYSPSLTASIPSFDHGSCRSFFSSHGL
GVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVL
RYVSYKAFLPGFERVEDAFPLDYGIRRLDHAVGNVPELGPALTYVAGFTG
FHQFAEFSGLNSAVLASNDEMVLLPINEPVKSQIQTYLEHNEGAGLQHLA
LMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIK
ECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMQSGGCGG
FGKGNFSELFKSIEEY
Ligand information
Ligand ID92L
InChIInChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,18H,2-4H2,1H3
InChIKeyPILIZHLSOWYJPQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O
CACTVS 3.385C[S](=O)(=O)c1ccc([C](O)=[C]2C(=O)C[CH2]CC2=O)c(c1)[N+]([O-])=O
FormulaC14 H13 N O7 S
Name2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione;
Mesotrione
ChEMBL
DrugBank
ZINC
PDB chain5ywg Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ywg Molecular insights into the mechanism of 4-hydroxyphenylpyruvate dioxygenase inhibition: enzyme kinetics, X-ray crystallography and computational simulations.
Resolution2.603 Å
Binding residue
(original residue number in PDB)		H226 S267 P280 H308 F381 F392 F419 G420 K421 F424
Binding residue
(residue number reindexed from 1)		H180 S212 P225 H248 F321 F332 F351 G352 K353 F356
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.27: 4-hydroxyphenylpyruvate dioxygenase.
Gene Ontology
Molecular Function
GO:0003868 4-hydroxyphenylpyruvate dioxygenase activity
GO:0005506 iron ion binding
GO:0016701 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006572 tyrosine catabolic process
GO:0009072 aromatic amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ywg, PDBe:5ywg, PDBj:5ywg
PDBsum5ywg
PubMed30632699
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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