Structure of PDB 1tg5 Chain A Binding Site BS02

Receptor Information
>1tg5 Chain A (length=371) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMV
HASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSS
HGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGD
VVLRYVSYKASEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALT
YVAGFTGFHQFAESGLNSAVLASNDEMVLLPINEPVHGTKSQIQTYLEHN
EGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVG
DVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGC
YQSGGCGGFGKGNFSELFKSI
Ligand information
Ligand ID645
InChIInChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3
InChIKeyHVZVWLVEDDWLOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)O
CACTVS 3.341CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O
ACDLabs 10.04O=S(=O)(c1ccc(c(Cl)c1)C(=O)c3c(O)n(nc3c2c(Cl)cc(Cl)cc2)C(C)(C)C)C
FormulaC21 H19 Cl3 N2 O4 S
Name[1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE
ChEMBLCHEMBL1230467
DrugBank
ZINCZINC000013535054
PDB chain1tg5 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tg5 Structural basis for herbicidal inhibitor selectivity revealed by comparison of crystal structures of plant and Mammalian 4-hydroxyphenylpyruvate dioxygenases
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L244 P259 H287 F360 F371 E373 F398 G399 K400 N402 F403 L406
Binding residue
(residue number reindexed from 1)		L216 P231 H257 F330 F341 E343 F359 G360 K361 N363 F364 L367
Annotation score1
Binding affinityMOAD: ic50=12nM
PDBbind-CN: -logKd/Ki=7.92,IC50=12nM
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:1tg5, PDBe:1tg5, PDBj:1tg5
PDBsum1tg5
PubMed15301540
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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