8ADF
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![BU of 8adf by Molmil](/molmil-images/mine/8adf) | X-ray crystal structure of PPAR gamma ligand binding domain in complex with CZ39 | Descriptor: | (2R)-3-(4-bromophenyl)-2-(3-hydroxyphenyl)-4-oxidanyl-2H-furan-5-one, Peroxisome proliferator-activated receptor gamma | Authors: | Capelli, D, Montanari, R, Pochetti, G, Meneghetti, F, Villa, S. | Deposit date: | 2022-07-08 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Biological Screening and Crystallographic Studies of Hydroxy gamma-Lactone Derivatives to Investigate PPAR gamma Phosphorylation Inhibition. Biomolecules, 13, 2023
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7XAR
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![BU of 7xar by Molmil](/molmil-images/mine/7xar) | Crystal structure of 3C-like protease from SARS-CoV-2 in complex with covalent inhibitor | Descriptor: | 3C-like proteinase, 4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide, CHLORIDE ION, ... | Authors: | Caaveiro, J.M.M, Ochi, J, Takahashi, D, Ueda, T, Ojida, A. | Deposit date: | 2022-03-18 | Release date: | 2022-11-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Chlorofluoroacetamide-Based Covalent Inhibitors for Severe Acute Respiratory Syndrome Coronavirus 2 3CL Protease. J.Med.Chem., 65, 2022
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2E2S
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![BU of 2e2s by Molmil](/molmil-images/mine/2e2s) | |
4ZQ0
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![BU of 4zq0 by Molmil](/molmil-images/mine/4zq0) | |
5BY9
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![BU of 5by9 by Molmil](/molmil-images/mine/5by9) | |
6IZN
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![BU of 6izn by Molmil](/molmil-images/mine/6izn) | Crystal structure of the PPARgamma-LBD complexed with compound 3g | Descriptor: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2018-12-20 | Release date: | 2019-03-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Activity Relationship Studies of 3- or 4-Pyridine Derivatives of DS-6930. Acs Med.Chem.Lett., 10, 2019
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6IZM
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![BU of 6izm by Molmil](/molmil-images/mine/6izm) | Crystal structure of the PPARgamma-LBD complexed with compound 1l | Descriptor: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2018-12-20 | Release date: | 2019-03-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Activity Relationship Studies of 3- or 4-Pyridine Derivatives of DS-6930. Acs Med.Chem.Lett., 10, 2019
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6JQR
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![BU of 6jqr by Molmil](/molmil-images/mine/6jqr) | Crystal structure of FLT3 in complex with gilteritinib | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide, GLYCEROL, ... | Authors: | Amano, Y. | Deposit date: | 2019-04-01 | Release date: | 2019-11-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Effect of Fms-like tyrosine kinase 3 (FLT3) ligand (FL) on antitumor activity of gilteritinib, a FLT3 inhibitor, in mice xenografted with FL-overexpressing cells. Oncotarget, 10, 2019
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7CKE
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![BU of 7cke by Molmil](/molmil-images/mine/7cke) | |
7CKD
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5Z5S
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![BU of 5z5s by Molmil](/molmil-images/mine/5z5s) | Crystal structure of the PPARgamma-LBD complexed with compound 13ab | Descriptor: | 3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid, CHLORIDE ION, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, ... | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2018-01-19 | Release date: | 2018-10-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of DS-6930, a potent selective PPAR gamma modulator. Part I: Lead identification. Bioorg. Med. Chem., 26, 2018
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7DAB
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![BU of 7dab by Molmil](/molmil-images/mine/7dab) | plant peptide hormone | Descriptor: | Maternally expressed gene14 | Authors: | Umetsu, Y, Ohki, S. | Deposit date: | 2020-10-16 | Release date: | 2021-10-20 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | plant peptide hormone To Be Published
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5Z6S
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![BU of 5z6s by Molmil](/molmil-images/mine/5z6s) | Crystal structure of the PPARgamma-LBD complexed with compound DS-6930 | Descriptor: | 3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid, CHLORIDE ION, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, ... | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2018-01-25 | Release date: | 2018-10-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of DS-6930, a potent selective PPAR gamma modulator. Part II: Lead optimization. Bioorg. Med. Chem., 26, 2018
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3V9Y
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![BU of 3v9y by Molmil](/molmil-images/mine/3v9y) | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | Descriptor: | 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid, Peptide from Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2011-12-28 | Release date: | 2012-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists Bioorg.Med.Chem.Lett., 22, 2012
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3V9V
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![BU of 3v9v by Molmil](/molmil-images/mine/3v9v) | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | Descriptor: | Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma, methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2011-12-28 | Release date: | 2012-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists Bioorg.Med.Chem.Lett., 22, 2011
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3V9T
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![BU of 3v9t by Molmil](/molmil-images/mine/3v9t) | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | Descriptor: | (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, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2011-12-28 | Release date: | 2012-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists Bioorg.Med.Chem.Lett., 22, 2012
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3WJU
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![BU of 3wju by Molmil](/molmil-images/mine/3wju) | |
3WJT
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![BU of 3wjt by Molmil](/molmil-images/mine/3wjt) | Crystal structure of the L68D variant of mLolB | Descriptor: | CHLORIDE ION, Outer-membrane lipoprotein LolB, SULFATE ION | Authors: | Takeda, K, Tokuda, H, Miki, K. | Deposit date: | 2013-10-16 | Release date: | 2014-03-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Roles of the Protruding Loop of Factor B Essential for the Localization of Lipoproteins (LolB) in the Anchoring of Bacterial Triacylated Proteins to the Outer Membran J.Biol.Chem., 289, 2014
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3WJV
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![BU of 3wjv by Molmil](/molmil-images/mine/3wjv) | Crystal structure of the L68E variant of mLolB | Descriptor: | Outer-membrane lipoprotein LolB, SULFATE ION | Authors: | Takeda, K, Tokuda, H, Miki, K. | Deposit date: | 2013-10-16 | Release date: | 2014-03-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Roles of the Protruding Loop of Factor B Essential for the Localization of Lipoproteins (LolB) in the Anchoring of Bacterial Triacylated Proteins to the Outer Membran J.Biol.Chem., 289, 2014
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6KE0
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![BU of 6ke0 by Molmil](/molmil-images/mine/6ke0) | Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor | Descriptor: | 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2019-07-03 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Synthesis, SAR study, and biological evaluation of novel 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole derivatives as phosphodiesterase 10A inhibitors. Bioorg.Med.Chem., 27, 2019
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6KDX
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![BU of 6kdx by Molmil](/molmil-images/mine/6kdx) | Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor | Descriptor: | MAGNESIUM ION, N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2019-07-03 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Synthesis, SAR study, and biological evaluation of novel 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole derivatives as phosphodiesterase 10A inhibitors. Bioorg.Med.Chem., 27, 2019
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6KDZ
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![BU of 6kdz by Molmil](/molmil-images/mine/6kdz) | Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor | Descriptor: | 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2019-07-03 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Synthesis, SAR study, and biological evaluation of novel 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole derivatives as phosphodiesterase 10A inhibitors. Bioorg.Med.Chem., 27, 2019
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9FBV
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8E1A
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![BU of 8e1a by Molmil](/molmil-images/mine/8e1a) | Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine, Androgen receptor | Authors: | Lallous, N, Li, H, Radaeva, M, Dalal, K, Leblanc, E, Ban, F, Ciesielski, F, Chow, B, Morin, M, Singh, K, Rennie, P.S, Cherkasov, A. | Deposit date: | 2022-08-10 | Release date: | 2022-09-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors. Cells, 11, 2022
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8HHV
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![BU of 8hhv by Molmil](/molmil-images/mine/8hhv) | endo-alpha-D-arabinanase EndoMA1 from Microbacterium arabinogalactanolyticum | Descriptor: | CALCIUM ION, GLYCEROL, SODIUM ION, ... | Authors: | Nakashima, C, Li, J, Arakawa, T, Yamada, C, Ishiwata, A, Fujita, K, Fushinobu, S. | Deposit date: | 2022-11-17 | Release date: | 2023-08-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification and characterization of endo-alpha-, exo-alpha-, and exo-beta-D-arabinofuranosidases degrading lipoarabinomannan and arabinogalactan of mycobacteria. Nat Commun, 14, 2023
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