Structure of PDB 8im2 Chain C Binding Site BS02

Receptor Information
>8im2 Chain C (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSR
EVVSHVIKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDY
IVQKARERGAKIMREPWVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQ
FLPGYEAPAFMDPLLPKLPKCSLEMIDHIVGNQPDQEMVSASEWYLKNLQ
FHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGKKKSQIQEY
VDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLREKLKT
AKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHN
HQGFGAGNFNSLFKAFEEEQN
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 chain8im2 Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8im2 Structure-based discovery of pyrazole-benzothiadiazole hybrid as human HPPD inhibitors.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		H183 P239 H266 Q334 F336 F347 E349 F359 N363 F364 L367
Binding residue
(residue number reindexed from 1)		H178 P234 H261 Q329 F331 F342 E344 F354 N358 F359 L362
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:0042803 protein homodimerization activity
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:0000139 Golgi membrane
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0016020 membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8im2, PDBe:8im2, PDBj:8im2
PDBsum8im2
PubMed37794595
UniProtP32754|HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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