Structure of PDB 7x7l Chain A Binding Site BS02

Receptor Information
>7x7l Chain A (length=364) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNPRSDRFHTLAFHHVELWCADAASAAGRFSFGLGAPLAARSDLSTGNSA
HASLLLRSGSLSFLFTAPYAHGADAATAALPSFSAAAARRFAADHGLAVR
AVALRVADAEDAFRASVAAGARPAFGPVDLGRGFRLAEVELYGDVVLRYV
SYPDGAAGEPFLPGFEGVASPGAADYGLSRFDHIVGNVPELAPAAAYFAG
FTGFHEFAEFTTGLNSMVLANNSENVLLPLNEPVHRSQIQTFLDHHGGPG
VQHMALASDDVLRTLREMQARSAMGGFEFMAPPTSDYYDGVRRRAGDVLT
EAQIKECQELGVLVDRDDQGVLLQIFTKPVGDRPTLFLEIIQRIGCMEYQ
KGGCGGFGKGNFSQ
Ligand information
Ligand ID94L
InChIInChI=1S/C24H22N2O5/c1-13-6-4-7-14(2)21(13)26-23(30)16-12-15(10-11-17(16)25(3)24(26)31)22(29)20-18(27)8-5-9-19(20)28/h4,6-7,10-12,27H,5,8-9H2,1-3H3
InChIKeyIFHRYUOSJUERAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4c(C)cccc4C
OpenEye OEToolkits 2.0.6Cc1cccc(c1N2C(=O)c3cc(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C
FormulaC24 H22 N2 O5
Name3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain7x7l 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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PDB7x7l Structural insights of 4-Hydrophenylpyruvate dioxygenase inhibition by structurally diverse small molecules
Resolution1.887 Å
Binding residue
(original residue number in PDB)		H219 S260 Q286 H301 F374 F385 F412 F417
Binding residue
(residue number reindexed from 1)		H183 S216 Q238 H253 F326 F337 F357 F362
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003868 4-hydroxyphenylpyruvate dioxygenase activity
GO:0016701 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7x7l, PDBe:7x7l, PDBj:7x7l
PDBsum7x7l
PubMed
UniProtA0A1D6H1G0

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