Structure of PDB 6j63 Chain D Binding Site BS02

Receptor Information
>6j63 Chain D (length=370) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKFVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLS
TGNMVHASYLLTSGDLRFLFTAPYSPSLTTTASIPSFDHGSCRSFFSSHG
LGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVV
LRYVSYKEFLPGFERVEDFPLDYGIRRLDHAVGNVPELGPALTYVAGFTG
FHQFAEFSGLNSAVLASNDEMVLLPINEPVHGRKSQIQTYLEHNEGAGLQ
HLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDD
QIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMYQSG
GCGGFGKGNFSELFKSIEEY
Ligand information
Ligand IDNTD
InChIInChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
InChIKeyPMHVFNYNPNKNRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O
ACDLabs 10.04O=C2C(=C(\O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)\C(=O)CCC2
CACTVS 3.341OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O
FormulaC14 H10 F3 N O5
Name2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE
ChEMBLCHEMBL23996
DrugBankDB08307
ZINCZINC000013473744
PDB chain6j63 Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6j63 Molecular insights into the mechanism of 4-hydroxyphenylpyruvate dioxygenase inhibition: enzyme kinetics, X-ray crystallography and computational simulations.
Resolution2.624 Å
Binding residue
(original residue number in PDB)		N282 H308 Q379 F381 E394 F419 G420 F424
Binding residue
(residue number reindexed from 1)		N227 H251 Q322 F324 E337 F355 G356 F360
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:6j63, PDBe:6j63, PDBj:6j63
PDBsum6j63
PubMed30632699
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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