Structure of PDB 7x5y Chain A Binding Site BS02

Receptor Information
>7x5y 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 IDHZS
InChIInChI=1S/C19H24O4/c1-12-9-15(20)19(16(21)10-12)17(22)11-23-18-8-4-6-13-5-2-3-7-14(13)18/h2-8,12,15-17,19-22H,9-11H2,1H3/t12-,15+,16-,17-,19-/m1/s1
InChIKeyLTDHFDASOVNXLA-ZJADBGPTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc23)[CH](O)C1
OpenEye OEToolkits 2.0.7CC1C[C@H](C([C@H](C1)O)[C@@H](COc2cccc3c2cccc3)O)O
CACTVS 3.385C[C@H]1C[C@@H](O)[C@H]([C@H](O)COc2cccc3ccccc23)[C@@H](O)C1
OpenEye OEToolkits 2.0.7CC1CC(C(C(C1)O)C(COc2cccc3c2cccc3)O)O
FormulaC19 H24 O4
Name(1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain7x5y 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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PDB7x5y Discovery of Subnanomolar Inhibitors of 4-Hydroxyphenylpyruvate Dioxygenase via Structure-Based Rational Design.
Resolution1.498 Å
Binding residue
(original residue number in PDB)		H226 E252 S267 P280 H308 L368 Q379 I380 F381 F419
Binding residue
(residue number reindexed from 1)		H186 E212 S219 P232 H260 L320 Q331 I332 F333 F364
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:7x5y, PDBe:7x5y, PDBj:7x5y
PDBsum7x5y
PubMed36599124
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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