6TE5
 
 | | Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound | | Descriptor: | 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ... | | Authors: | Gelardi, E.L.M, Garavaglia, S. | | Deposit date: | 2019-11-11 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Imidazo[1,2- a ]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.
J.Med.Chem., 63, 2020
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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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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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2E2S
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4ZQ0
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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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5BY9
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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
 | | 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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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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7CKE
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7CKD
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3UIX
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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
 | | 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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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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3WJU
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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
 | | 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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8IC1
 | | endo-alpha-D-arabinanase EndoMA1 D51N mutant from Microbacterium arabinogalactanolyticum in complex with arabinooligosaccharides | | Descriptor: | (3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Li, J, Nakashima, C, Ishiwata, A, Fujita, K, Fushinobu, S. | | Deposit date: | 2023-02-10 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 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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8IC7
 | | exo-beta-D-arabinofuranosidase ExoMA2 from Microbacterium arabinogalactanolyticum in complex with beta-D-arabinofuranose | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Fukushima, R, Kashima, T, Ishiwata, A, Fujita, K, Fushinobu, S. | | Deposit date: | 2023-02-11 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 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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8IC6
 | | exo-beta-D-arabinanase ExoMA2 from Microbacterium arabinogalactanolyticum in complex with Tris | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Fukushima, R, Kashima, T, Ishiwata, A, Fujita, K, Fushinobu, S. | | Deposit date: | 2023-02-10 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 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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8IC8
 | | Exo-alpha-D-arabinofuranosidase from Microbacterium arabinogalactanolyticum | | Descriptor: | Exo-alpha-D-arabinofuranosidase, PHOSPHATE ION | | Authors: | Kashima, T, Arakawa, T, Yamada, C, Ishiwata, A, Fujita, K, Fushinobu, S. | | Deposit date: | 2023-02-11 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.42 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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8R8M
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8R6C
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