6AD9

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
Authors
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
X-RAY DIFFRACTION (2.2 Å)
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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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