Structure of PDB 8hys Chain A Binding Site BS02

Receptor Information
>8hys Chain A (length=381) 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
VGCMMYQSGGCGGFGKGNFSELFKSIEEYEK
Ligand information
Ligand IDO1O
InChIInChI=1S/C21H19F3N2O7S/c1-10-11(19(30)17-12(27)5-4-6-13(17)28)7-8-14(34(3,32)33)18(10)26-16(29)9-15(21(22,23)24)25(2)20(26)31/h7-9,27H,4-6H2,1-3H3
InChIKeyNTLFNUWOCZJCOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1N2C(=O)C=C(N(C2=O)C)C(F)(F)F)S(=O)(=O)C)C(=O)C3=C(CCCC3=O)O
CACTVS 3.385CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)C3=C(O)CCCC3=O
FormulaC21 H19 F3 N2 O7 S
Name1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8hys 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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PDB8hys Crystal structure of AtHPPD-Y19802 complex
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H226 S267 Q293 H308 M335 F381 E394 F419 N423 F424 L427
Binding residue
(residue number reindexed from 1)		H186 S219 Q245 H260 M287 F333 E346 F364 N368 F369 L372
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:8hys, PDBe:8hys, PDBj:8hys
PDBsum8hys
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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