Structure of PDB 8hxg Chain A Binding Site BS02

Receptor Information
>8hxg Chain A (length=380) 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
GCMMYQSGGCGGFGKGNFSELFKSIEEYEK
Ligand information
Ligand IDNUL
InChIInChI=1S/C20H25NO4/c1-11-6-5-7-12-10-13(19(25-4)21-16(11)12)17(23)15-14(22)8-9-20(2,3)18(15)24/h5-10,14-15,17-18,22-24H,1-4H3/t14-,15+,17-,18+/m1/s1
InChIKeyAYRKTHYXDWJLTM-ATLSCFEFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc2c1nc(c(c2)C(C3C(C=CC(C3O)(C)C)O)O)OC
CACTVS 3.385COc1nc2c(C)cccc2cc1[C@@H](O)[C@@H]3[C@H](O)C=CC(C)(C)[C@H]3O
OpenEye OEToolkits 2.0.7Cc1cccc2c1nc(c(c2)[C@H]([C@@H]3[C@@H](C=CC([C@H]3O)(C)C)O)O)OC
CACTVS 3.385COc1nc2c(C)cccc2cc1[CH](O)[CH]3[CH](O)C=CC(C)(C)[CH]3O
FormulaC20 H25 N O4
Name(1S,2R,3R)-2-[(S)-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-methyl]-6,6-dimethyl-cyclohex-4-ene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain8hxg 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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PDB8hxg Crystal structure of AtHPPD-Y14116 complex
Resolution1.702 Å
Binding residue
(original residue number in PDB)		P280 H308 F381 F392 F419 N423 F424
Binding residue
(residue number reindexed from 1)		P231 H259 F332 F343 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hxg, PDBe:8hxg, PDBj:8hxg
PDBsum8hxg
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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