Structure of PDB 8im3 Chain D Binding Site BS02

Receptor Information
>8im3 Chain D (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSRE
VVSHVIKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYI
VQKARERGAKIMREPWVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQF
LPGYEAPAFMDPLLPKLPKCSLEMIDHIVGNQPDQEMVSASEWYLKNLQF
HRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGKKKSQIQEYV
DYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLREKLKTA
KIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNH
QGFGAGNFNSLFKAFEEEQNL
Ligand information
Ligand ID92U
InChIInChI=1S/C15H18N4O4S/c1-4-18-12-7-6-10(8-13(12)19(5-2)24(18,22)23)14(20)11-9-16-17(3)15(11)21/h6-9,21H,4-5H2,1-3H3
InChIKeyQVDQRUFZWCVKJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2N(S1(=O)=O)CC)C(=O)c3cnn(c3O)C
FormulaC15 H18 N4 O4 S
Name[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain8im3 Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8im3 Structure-based discovery of pyrazole-benzothiadiazole hybrid as human HPPD inhibitors.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		S226 Q251 H266 F336 F347 F359 G360 N363 F364 L367
Binding residue
(residue number reindexed from 1)		S220 Q245 H260 F330 F341 F353 G354 N357 F358 L361
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
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Cellular Component
External links
PDB RCSB:8im3, PDBe:8im3, PDBj:8im3
PDBsum8im3
PubMed37794595
UniProtP32754|HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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