Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-9

Summary for 6AD9

DescriptorPeroxisome proliferator-activated receptor gamma, 12-mer peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one, ... (4 entities in total)
Functional Keywordsppargamma ligand binding domain agonist, nuclear protein
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight34452.02
Takahashi, Y.,Suzuki, M.,Yamamoto, K.,Saito, J. (deposition date: 2018-07-31, release date: 2018-11-14, Last modification date: 2018-12-05)
Primary citation
Yamamoto, K.,Tamura, T.,Henmi, K.,Kuboyama, T.,Yanagisawa, A.,Matsubara, M.,Takahashi, Y.,Suzuki, M.,Saito, J.I.,Ueno, K.,Shuto, S.
Development of Dihydrodibenzooxepine Peroxisome Proliferator-Activated Receptor (PPAR) Gamma Ligands of a Novel Binding Mode as Anticancer Agents: Effective Mimicry of Chiral Structures by Olefinic E/ Z-Isomers.
J. Med. Chem., 61:10067-10083, 2018
PubMed: 30351933 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b01200
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2432 0.4% 4.2% 0.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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Molmil generated image of 6ad9
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Molmil generated image of 6ad9
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