Structure of PDB 8hxf Chain A Binding Site BS02

Receptor Information
>8hxf Chain A (length=381) 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
VGCMMYQSGGCGGFGKGNFSELFKSIEEYEK
Ligand information
Ligand IDT5R
InChIInChI=1S/C23H18F3NO4S/c24-23(25,26)15-7-4-13(5-8-15)11-27-16-10-14(6-9-19(16)32-12-20(27)30)22(31)21-17(28)2-1-3-18(21)29/h4-10,28H,1-3,11-12H2
InChIKeyJAWDWPMQSRZCPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CCCC4=O)O)C(F)(F)F
CACTVS 3.385OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2
FormulaC23 H18 F3 N O4 S
Name6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
ChEMBL
DrugBank
ZINC
PDB chain8hxf 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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PDB8hxf Crystal structure of AtHPPD-Y181188 complex
Resolution1.697 Å
Binding residue
(original residue number in PDB)		H226 S267 Q293 I294 H308 F381 F419 G420 F424
Binding residue
(residue number reindexed from 1)		H186 S219 Q245 I246 H260 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hxf, PDBe:8hxf, PDBj:8hxf
PDBsum8hxf
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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