Structure of PDB 1t47 Chain B Binding Site BS02

Receptor Information
>1t47 Chain B (length=362) Species: 33903 (Streptomyces avermitilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPFPVKGMDAVVFAVGNAKQAAHYYSTAFGMQLVAYSGPENGSRETASYV
LTNGSARFVLTSVIKPATPWGHFLADHVAEHGDGVVDLAIEVPDARAAHA
YAIEHGARSVAEPYELKDEHGTVVLAAIATYGKTRHTLVDRTGYDGPYLP
GYVAAAPIVEPPAHRTFQAIDHCVGNVELGRMNEWVGFYNKVMGFTNMKE
FVGDDIATEYSALMSKVVADGTLKVKFPINEPALAKKKSQIDEYLEFYGG
AGVQHIALNTGDIVETVRTMRAAGVQFLDTPDSYYDTLGEWVGDTRVPVD
TLRELKILADRDEDGYLLQIFTKPVQDRPTVFFEIIERHGSMGFGKGNFK
ALFEAIEREQEK
Ligand information
Ligand IDNTD
InChIInChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
InChIKeyPMHVFNYNPNKNRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O
ACDLabs 10.04O=C2C(=C(\O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)\C(=O)CCC2
CACTVS 3.341OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O
FormulaC14 H10 F3 N O5
Name2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE
ChEMBLCHEMBL23996
DrugBankDB08307
ZINCZINC000013473744
PDB chain1t47 Chain B Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t47 Structure of the Ferrous Form of (4-Hydroxyphenyl)pyruvate Dioxygenase from Streptomyces avermitilis in Complex with the Therapeutic Herbicide, NTBC
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H187 S230 P243 H270 F336 F347 F359 G360 N363 F364 L367
Binding residue
(residue number reindexed from 1)		H172 S215 P228 H255 F321 F332 F344 G345 N348 F349 L352
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1t47, PDBe:1t47, PDBj:1t47
PDBsum1t47
PubMed15157070
UniProtQ53586|HPPD_STRAW 4-hydroxyphenylpyruvate dioxygenase (Gene Name=hpd)

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