Structure of PDB 8hx4 Chain A Binding Site BS02

Receptor Information
>8hx4 Chain A (length=382) 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
GCMMYQSGGCGGFGKGNFSELFKSIEEYEKTL
Ligand information
Ligand IDNQX
InChIInChI=1S/C23H28N4O5/c1-11-10-12(2)25-22(24-11)27-21(31)18-13(3)14(8-9-15(18)26(4)23(27)32)20(30)19-16(28)6-5-7-17(19)29/h8-10,16-17,19-20,28-30H,5-7H2,1-4H3/t16-,17-,20+/m1/s1
InChIKeyMLZUNIVRBBBYRG-HLIPFELVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C(=O)c2c(C)c(ccc12)[C@H](O)C3[C@H](O)CCC[C@H]3O)c4nc(C)cc(C)n4
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)C(C4C(CCCC4O)O)O)C)C
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)[C@@H](C4[C@@H](CCC[C@H]4O)O)O)C)C
CACTVS 3.385CN1C(=O)N(C(=O)c2c(C)c(ccc12)[CH](O)C3[CH](O)CCC[CH]3O)c4nc(C)cc(C)n4
FormulaC23 H28 N4 O5
Name6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8hx4 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8hx4 Crystal structure of AtHPPD-Y18549 complex
Resolution1.896 Å
Binding residue
(original residue number in PDB)		H226 S267 P280 H308 F381 E394 F419 N423 F424
Binding residue
(residue number reindexed from 1)		H186 S218 P231 H259 F332 E345 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8hx4, PDBe:8hx4, PDBj:8hx4
PDBsum8hx4
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

[Back to BioLiP]