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Structure of PDB 1tfz Chain A Binding Site BS02

Receptor Information >1tfz Chain A (length=364) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] NPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVH ASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSH GLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDV VLRYVSYKEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVA GFTGFHQFASGLNSAVLASNDEMVLLPINEPVHGKSQIQTYLEHNEGAGL QHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSD DQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMQSGG CGGFGKGNFSELFK

Ligand information Ligand ID 869 InChI InChI=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 InChIKey AVFXBZIGDFPGBY-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C ACDLabs 10.04 O=C(c1c(O)n(nc1)C(C)(C)C)c3ccc(c(c2ccc(OC)cc2)c3C)S(=O)(=O)C CACTVS 3.341 COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C Formula C23 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 ChEMBL CHEMBL1230604 DrugBank DB02850 ZINC PDB chain 1tfz Chain A Residue 551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 1tfz Structural basis for herbicidal inhibitor selectivity revealed by comparison of crystal structures of plant and Mammalian 4-hydroxyphenylpyruvate dioxygenases Resolution 1.8 Å Binding residue (original residue number in PDB) H205 P259 H287 M314 F360 F398 G399 N402 F403 Binding residue (residue number reindexed from 1) H184 P227 H252 M279 F325 F354 G355 N358 F359 Annotation score 1 Binding affinity MOAD: ic50=7nM PDBbind-CN: -logKd/Ki=8.15,IC50=7nM

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:0042802 identical protein binding 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:0005737	cytoplasm

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