Structure of PDB 7x67 Chain A Binding Site BS02

Receptor Information
>7x67 Chain A (length=380) 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
VAGFTGFHQFAEESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLE
HNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKR
VGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRV
GCMMYQSGGCGGFGKGNFSELFKSIEEYEK
Ligand information
Ligand ID9ZH
InChIInChI=1S/C26H26N2O5/c1-16-18(24(31)23-20(29)11-6-12-21(23)30)13-14-19-22(16)25(32)28(26(33)27(19)2)15-7-10-17-8-4-3-5-9-17/h3-5,8-9,13-14,29H,6-7,10-12,15H2,1-2H3
InChIKeyAWYNLWBZJALMMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCc3ccccc3)C(=O)C4=C(CCCC4=O)O
CACTVS 3.385CN1C(=O)N(CCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
FormulaC26 H26 N2 O5
Name1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain7x67 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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PDB7x67 Discovery of Subnanomolar Inhibitors of 4-Hydroxyphenylpyruvate Dioxygenase via Structure-Based Rational Design.
Resolution1.996 Å
Binding residue
(original residue number in PDB)		H226 S267 Q293 H308 F381 F419 N423 F424
Binding residue
(residue number reindexed from 1)		H186 S218 Q244 H259 F332 F363 N367 F368
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:7x67, PDBe:7x67, PDBj:7x67
PDBsum7x67
PubMed36599124
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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