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Structure of PDB 3v9t Chain A Binding Site BS02

Receptor Information >3v9t Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL MMGEDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETSLHPL LQEIYKDL

Ligand information Ligand ID 17L InChI InChI=1S/C30H27NO8/c1-5-38-18-10-16-8-6-7-9-19(16)17(11-18)14-31-29(36)25-22(37-4)12-21(34)26-27(25)39-23-13-20(33)24(15(2)32)28(35)30(23,26)3/h6-13,33-34H,5,14H2,1-4H3,(H,31,36)/t30-/m1/s1 InChIKey YMVHWNQNRJLTTN-SSEXGKCCSA-N SMILES Software SMILES CACTVS 3.370 CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C]34C)O)c5ccccc5c1 OpenEye OEToolkits 1.7.6 CCOc1cc2ccccc2c(c1)CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)[C@@]45C)C(=O)C)O)O)OC CACTVS 3.370 CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1 OpenEye OEToolkits 1.7.6 CCOc1cc2ccccc2c(c1)CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C45C)C(=O)C)O)O)OC ACDLabs 12.01 O=C(NCc2c1ccccc1cc(OCC)c2)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C Formula C30 H27 N O8 Name (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide ChEMBL CHEMBL1945215 DrugBank ZINC ZINC000101468112 PDB chain 3v9t Chain A Residue 501 [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 3v9t Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists Resolution 1.65 Å Binding residue (original residue number in PDB) G284 C285 R288 S289 L330 I341 L353 M364 K367 Binding residue (residue number reindexed from 1) G68 C69 R72 S73 L114 I125 L137 M148 K151 Annotation score 1

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0003677 DNA binding GO:0004879 nuclear receptor activity

	Biological Process
GO:0006355	regulation of DNA-templated transcription

	Cellular Component
GO:0005634	nucleus

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