Structure of PDB 7x5u Chain A Binding Site BS02

Receptor Information
>7x5u Chain A (length=377) 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
VAGFTGFHQFSGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNE
GAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGD
VLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCM
MYQSGGCGGFGKGNFSELFKSIEEYEK
Ligand information
Ligand ID9R6
InChIInChI=1S/C15H18F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-8,11,13-14,19-21H,2-3H2,1H3/b19-7-/t11-,13+,14-/m0/s1
InChIKeyGOAAJVFYZPNLHO-MAVPCDBQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\[C@H]([C@H](c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)[C@@H](C2CC2)O
CACTVS 3.385C[S](=O)(=O)c1cc(ccc1[CH](O)[CH](C=N)[CH](O)C2CC2)C(F)(F)F
CACTVS 3.385C[S](=O)(=O)c1cc(ccc1[C@H](O)[C@@H](C=N)[C@H](O)C2CC2)C(F)(F)F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(ccc1C(C(C=N)C(C2CC2)O)O)C(F)(F)F
FormulaC15 H18 F3 N O4 S
Name(1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain7x5u 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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PDB7x5u Structural insights of 4-Hydrophenylpyruvate dioxygenase inhibition by structurally diverse small molecules
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H226 S267 P280 H308 Q379 F381 F392 F419 G420 N423 F424 L427
Binding residue
(residue number reindexed from 1)		H186 S215 P228 H256 Q327 F329 F340 F360 G361 N364 F365 L368
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:7x5u, PDBe:7x5u, PDBj:7x5u
PDBsum7x5u
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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