Structure of PDB 8iok Chain A Binding Site BS02

Receptor Information
>8iok Chain A (length=379) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMV
HASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSS
HGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGD
VVLRYVSYKAEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTY
VAGFTGFHQFAEFESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYL
EHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKK
RVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQR
VGCMYQSGGCGGFGKGNFSELFKSIEEYE
Ligand information
Ligand IDSYI
InChIInChI=1S/C15H19F3N8O2/c1-5-26(6-2)14(28)24(3)10-8-7-9(11(19-10)15(16,17)18)12(27)20-13-21-22-23-25(13)4/h7-8H,5-6H2,1-4H3,(H,20,21,23,27)
InChIKeyZOROPVFDDKADSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)N(C)c1ccc(c(n1)C(F)(F)F)C(=O)Nc2nnnn2C
CACTVS 3.385CCN(CC)C(=O)N(C)c1ccc(C(=O)Nc2nnnn2C)c(n1)C(F)(F)F
FormulaC15 H19 F3 N8 O2
Name6-[diethylcarbamoyl(methyl)amino]-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8iok 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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PDB8iok Crystal structure of human HPPD-NTBC complex
Resolution1.991 Å
Binding residue
(original residue number in PDB)		H226 P280 H308 F381 F392 E394 F419 F424
Binding residue
(residue number reindexed from 1)		H186 P232 H260 F333 F344 E346 F363 F368
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:8iok, PDBe:8iok, PDBj:8iok
PDBsum8iok
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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