Structure of PDB 7x5z Chain A Binding Site BS02

Receptor Information
>7x5z 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
VVLRYVSYKAEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTY
VAGFTGFHQFAEFESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYL
EHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKK
RVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQR
VGCMMYQSGGCGGFGKGNFSELFKSIEEYEKT
Ligand information
Ligand ID9WC
InChIInChI=1S/C22H18N2O5/c1-23-16-11-10-13(20(27)19-17(25)8-5-9-18(19)26)12-15(16)21(28)24(22(23)29)14-6-3-2-4-7-14/h2-4,6-7,10-12,25H,5,8-9H2,1H3
InChIKeyBCNHPWXDPGEOQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2C(=O)N(C1=O)c3ccccc3)C(=O)C4=C(CCCC4=O)O
CACTVS 3.385CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4
FormulaC22 H18 N2 O5
Name1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain7x5z 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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PDB7x5z Discovery of Subnanomolar Inhibitors of 4-Hydroxyphenylpyruvate Dioxygenase via Structure-Based Rational Design.
Resolution1.688 Å
Binding residue
(original residue number in PDB)		H226 S267 P280 Q293 H308 M335 F381 F419 G420 F424
Binding residue
(residue number reindexed from 1)		H186 S219 P232 Q245 H260 M287 F333 F364 G365 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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7x5z, PDBe:7x5z, PDBj:7x5z
PDBsum7x5z
PubMed36599124
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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