Structure of PDB 7x6n Chain A Binding Site BS02

Receptor Information
>7x6n Chain A (length=382) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMV
HASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSS
HGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGD
VVLRYVSYKAEEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALT
YVAGFTGFHQFAEFESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTY
LEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLK
KRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQ
RVGCMMYQSGGCGGFGKGNFSELFKSIEEYEK
Ligand information
Ligand IDA0M
InChIInChI=1S/C25H22N2O6/c1-3-33-25(32)23-26-17-13-12-16(22(30)21-18(28)10-7-11-19(21)29)14(2)20(17)24(31)27(23)15-8-5-4-6-9-15/h4-6,8-9,12-13,28H,3,7,10-11H2,1-2H3
InChIKeyAUUQMCPECJKYRI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)C(=O)C4=C(CCCC4=O)O
CACTVS 3.385CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O
FormulaC25 H22 N2 O6
Nameethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain7x6n 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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PDB7x6n Structural insights of 4-Hydrophenylpyruvate dioxygenase inhibition by structurally diverse small molecules
Resolution1.691 Å
Binding residue
(original residue number in PDB)		H226 S267 N282 H308 F381 E394 F419 F424 L427
Binding residue
(residue number reindexed from 1)		H187 S220 N235 H261 F334 E347 F365 F370 L373
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7x6n, PDBe:7x6n, PDBj:7x6n
PDBsum7x6n
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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