Structure of PDB 1sqi Chain B Binding Site BS02

Receptor Information
>1sqi Chain B (length=342) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGPKPERGRFLHFHSVTFWVGNAKQAASFYCNKMGFEPLAYKGLETGSRE
VVSHVIKQGKIVFVLCSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCEHI
VQKARERGAKIVREPWVEEDKFGKVKFAVLQTYGDTTHTLVEKINYTGRF
LPGFEAPTYKDTLLPKLPSCNLEIIDHIVGNQPDQEMESASEWYLKNLQF
HRFWLRSIVVANYEESIKMPINEPASQIQEYVDYNGGAGVQHIALRTEDI
ITTIRHLRERGMEFLAVPSSYYRLLRENLKTSKIQVKENMDVLEELKILV
DYDEKGYLLQIFTKPMQDRPTLFLEVIQRHNHQGFGAGNFNS
Ligand information
Ligand ID869
InChIInChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3
InChIKeyAVFXBZIGDFPGBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C
ACDLabs 10.04O=C(c1c(O)n(nc1)C(C)(C)C)c3ccc(c(c2ccc(OC)cc2)c3C)S(=O)(=O)C
CACTVS 3.341COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C
FormulaC23 H26 N2 O5 S
Name(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFONYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE;
(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE
ChEMBLCHEMBL1230604
DrugBankDB02850
ZINC
PDB chain1sqi Chain B Residue 1502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1sqi Structural basis for herbicidal inhibitor selectivity revealed by comparison of crystal structures of plant and Mammalian 4-hydroxyphenylpyruvate dioxygenases
Resolution2.15 Å
Binding residue
(original residue number in PDB)		P239 N241 Q251 H266 L323 F336 F347 E349 F359 N363 F364
Binding residue
(residue number reindexed from 1)		P220 N222 Q227 H242 L299 F312 F323 E325 F335 N339 F340
Annotation score1
Binding affinityMOAD: ic50<20nM
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: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:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1sqi, PDBe:1sqi, PDBj:1sqi
PDBsum1sqi
PubMed15301540
UniProtP32755|HPPD_RAT 4-hydroxyphenylpyruvate dioxygenase (Gene Name=Hpd)

[Back to BioLiP]