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Structure of PDB 1fm6 Chain D Binding Site BS02

Receptor Information >1fm6 Chain D (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL MMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPG FVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKS LRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKP IEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQV IKKTETDMSLHPLLQEIYKDLY

Ligand information Ligand ID BRL InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1 InChIKey YASAKCUCGLMORW-HNNXBMFYSA-N SMILES Software SMILES CACTVS 3.341 CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3ccccn3 ACDLabs 10.04 O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3 OpenEye OEToolkits 1.5.0 CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3ccccn3 CACTVS 3.341 CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c3ccccn3 OpenEye OEToolkits 1.5.0 CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3 Formula C18 H19 N3 O3 S Name 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL); BRL49653; ROSIGLITAZONE ChEMBL CHEMBL121106 DrugBank ZINC ZINC000000968328 PDB chain 1fm6 Chain D Residue 503 [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 1fm6 Asymmetry in the PPARgamma/RXRalpha crystal structure reveals the molecular basis of heterodimerization among nuclear receptors. Resolution 2.1 Å Binding residue (original residue number in PDB) I281 G284 C285 S289 H323 I341 M348 M364 H449 Y473 Binding residue (residue number reindexed from 1) I76 G79 C80 S84 H118 I136 M143 M159 H244 Y268 Annotation score 1 Binding affinity BindingDB: EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM

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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