Structure of PDB 8i2s Chain A Binding Site BS02

Receptor Information
>8i2s 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
VAGFTGFHQFAEFESGLNWAVLASNDEMVLLPINEPVHGTKRKSQIQTYL
EHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKK
RVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQR
VGCMMYQSGGCGGFGKGNFSELFKSIEEY
Ligand information
Ligand IDT4I
InChIInChI=1S/C28H24N2O5/c1-16-20(26(33)25-22(31)8-5-9-23(25)32)12-13-21-24(16)27(34)30(28(35)29(21)2)15-17-10-11-18-6-3-4-7-19(18)14-17/h3-4,6-7,10-14,31H,5,8-9,15H2,1-2H3
InChIKeyGHRJMVCPLXTDDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccc4ccccc4c3)C(=O)C5=C(CCCC5=O)O
FormulaC28 H24 N2 O5
Name1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8i2s Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8i2s Crystal structure of AtHPPD-Y18979 complex
Resolution1.592 Å
Binding residue
(original residue number in PDB)		H226 W267 Q293 H308 F381 F392 E394 F419 N423 F424
Binding residue
(residue number reindexed from 1)		H186 W219 Q245 H260 F333 F344 E346 F364 N368 F369
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:8i2s, PDBe:8i2s, PDBj:8i2s
PDBsum8i2s
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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