Structure of PDB 8jbw Chain A Binding Site BS02

Receptor Information
>8jbw Chain A (length=364) Species: 1047171 (Zymoseptoria tritici) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVNYRGYHHAEWWVGNAKQVAQFYITRMGFEPVAHKGLETGSRFFASHVV
QNNGVRFVFTSPVRSSARQTLKAAPLADQARLDEMYDHLDKHGDGVKDVA
FEVDDVLAVYENAVANGAESVSSPHTDSCDEGDVISAAIKTYGDTTHTFI
QRTTYTGPFLPGYRSCTTVDSANKFLPPVNLEAIDHCVGNQDWDEMSDAC
DFYERCLGFHRFWSVDDKDICTEFSALKNEPAHGKSQIEEYVDFYNGPGV
QHIALRTPNIIEAVSNLRSRGVEFISVPDTYYENMRLRLKAAGMKLEESF
DIIQKLNILIDFDEGGYLLQLFTKPLMDRPTVFIEIIQRNNFDGFGAGNF
KSLFEAIEREQDLR
Ligand information
Ligand IDAIY
InChIInChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1
InChIKeyWEYVVCKOOFYHRW-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c2c(c1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
OpenEye OEToolkits 2.0.7Cc1c(c(c2c(c1O)[C@@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
CACTVS 3.385CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
CACTVS 3.385CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C]2(C)C1=O
FormulaC18 H16 O7
Name(9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one;
(+)-Usnic acid;
(+)-Usniacin
ChEMBLCHEMBL367881
DrugBank
ZINCZINC000053007738
PDB chain8jbw 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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PDB8jbw Discovery and Development of 4-Hydroxyphenylpyruvate Dioxygenase as a Novel Crop Fungicide Target.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		M231 I255 F259 H304
Binding residue
(residue number reindexed from 1)		M196 I220 F224 H252
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:0016701 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8jbw, PDBe:8jbw, PDBj:8jbw
PDBsum8jbw
PubMed38035573
UniProtO42764|HPPD_ZYMTR 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPPD)

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