Structure of PDB 8hzu Chain A Binding Site BS02

Receptor Information
>8hzu 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 IDT9O
InChIInChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1
InChIKeyHITMLPXCKXYULH-XLMABRIASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O
CACTVS 3.385CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O
OpenEye OEToolkits 2.0.7[H]/N=C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)O
CACTVS 3.385CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O
FormulaC15 H25 N O2 S
Name(5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one
ChEMBL
DrugBank
ZINC
PDB chain8hzu 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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PDB8hzu Crystal structure of AtHPPD-XHD complex
Resolution1.796 Å
Binding residue
(original residue number in PDB)		H226 V228 S267 P280 N282 H308 F381 E394 F419 F424
Binding residue
(residue number reindexed from 1)		H186 V188 S215 P228 N230 H256 F329 E342 F360 F365
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:8hzu, PDBe:8hzu, PDBj:8hzu
PDBsum8hzu
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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