Structure of PDB 5ywk Chain B Binding Site BS02

Receptor Information
>5ywk Chain B (length=368) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSKFVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDL
STGNMVHASYLLTSGDLRFLFTAPYSPSLTTASIPSFDHGSCRSFFSSHG
LGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVV
LRYVSYKAFLPGFERVEDASPLDYGIRRLDHAVGNVPELGPALTYVAGFT
GFHQFAEFSGLNSAVLASNDEMVLLPINEPVKSQIQTYLEHNEGAGLQHL
ALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQI
KECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMYQSGGC
GGFGKGNFSELFKSIEEY
Ligand information
Ligand ID92X
InChIInChI=1S/C24H22N2O5/c1-13-7-4-5-8-16(13)26-23(30)20-14(2)15(11-12-17(20)25(3)24(26)31)22(29)21-18(27)9-6-10-19(21)28/h4-5,7-8,11-12,27H,6,9-10H2,1-3H3
InChIKeyZGLNNDUJJLHJTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C
OpenEye OEToolkits 2.0.6Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C
FormulaC24 H22 N2 O5
Name1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain5ywk 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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PDB5ywk Structure-Guided Discovery of Silicon-Containing Subnanomolar Inhibitor of Hydroxyphenylpyruvate Dioxygenase as a Potential Herbicide.
Resolution2.804 Å
Binding residue
(original residue number in PDB)		H226 S267 P280 N282 H308 F381 E394 F419 G420 F424
Binding residue
(residue number reindexed from 1)		H181 S213 P226 N228 H249 F322 E335 F353 G354 F358
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ywk, PDBe:5ywk, PDBj:5ywk
PDBsum5ywk
PubMed33395281
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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