4YNE
 
 | | (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | | 分子名称: | 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine, GLYCEROL, High affinity nerve growth factor receptor, ... | | 著者 | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | | 登録日 | 2015-03-09 | | 公開日 | 2015-06-03 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.0229 Å) | | 主引用文献 | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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7UP2
 | | NDM1-inhibitor co-structure | | 分子名称: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UP1
 | | NDM1-inhibitor co-structure | | 分子名称: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UP3
 | | NDM1-inhibitor co-structure | | 分子名称: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, ... | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UOX
 | | NDM1-inhibitor co-structure | | 分子名称: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol, ACETATE ION, CADMIUM ION, ... | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (0.99 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UOY
 | | NDM1-inhibitor co-structure | | 分子名称: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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1YAU
 | | Structure of Archeabacterial 20S proteasome- PA26 complex | | 分子名称: | GLYCEROL, Proteasome alpha subunit, Proteasome beta subunit, ... | | 著者 | Forster, A, Masters, E.I, Whitby, F.G, Robinson, H, Hill, C.P. | | 登録日 | 2004-12-17 | | 公開日 | 2005-07-26 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | The 1.9 A structure of a proteasome-11S activator complex and implications for proteasome-PAN/PA700 interactions.
Mol.Cell, 18, 2005
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1YAR
 | | Structure of Archeabacterial 20S proteasome mutant D9S- PA26 complex | | 分子名称: | GLYCEROL, Proteasome alpha subunit, Proteasome beta subunit, ... | | 著者 | Forster, A, Masters, E.I, Whitby, F.G, Robinson, H, Hill, C.P. | | 登録日 | 2004-12-17 | | 公開日 | 2005-07-26 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | The 1.9 A structure of a proteasome-11S activator complex and implications for proteasome-PAN/PA700 interactions.
Mol.Cell, 18, 2005
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3IAI
 | | Crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase IX | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 9, ... | | 著者 | Alterio, V, Di Fiore, A, De Simone, G. | | 登録日 | 2009-07-14 | | 公開日 | 2009-09-08 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase IX.
Proc.Natl.Acad.Sci.USA, 106, 2009
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6XLO
 | | Crystal structure of bRaf in complex with inhibitor | | 分子名称: | 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide, IODIDE ION, Serine/threonine-protein kinase B-raf | | 著者 | Yin, J, Eigenbrot, C, Wang, W. | | 登録日 | 2020-06-28 | | 公開日 | 2021-05-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.493 Å) | | 主引用文献 | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
J.Med.Chem., 64, 2021
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2F9W
 | | Structure of the type III CoaA from Pseudomonas aeruginosa | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, PANTOTHENOIC ACID, ... | | 著者 | Leonardi, R, Yun, M.K, Chohnan, S, White, S.W, Rock, C.O, Jackowski, S. | | 登録日 | 2005-12-06 | | 公開日 | 2006-08-22 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Prokaryotic Type II and Type III Pantothenate Kinases: The Same Monomer Fold Creates Dimers with Distinct Catalytic Properties.
Structure, 14, 2006
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7YJ0
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6ADG
 | | Crystal Structures of IDH1 R132H in complex with AG-881 | | 分子名称: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, Isocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, ... | | 著者 | Ma, R, Yun, C.H. | | 登録日 | 2018-08-01 | | 公開日 | 2018-09-05 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Crystal structures of pan-IDH inhibitor AG-881 in complex with mutant human IDH1 and IDH2
Biochem. Biophys. Res. Commun., 503, 2018
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6JBD
 | | Phosphotransferase-ATP complex related to CoA biosynthesis pathway | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | | 著者 | Kita, A, Kishimoto, A, Shimosaka, T, Tomita, H, Yokooji, Y, Imanaka, T, Atomi, H, Miki, K. | | 登録日 | 2019-01-25 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Crystal structure of pantoate kinase from Thermococcus kodakarensis.
Proteins, 88, 2020
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7UYA
 | | Inhibitor bound VIM1 | | 分子名称: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYD
 | | Inhibitor bound VIM1 | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYB
 | | Inhibitor bound VIM1 | | 分子名称: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYC
 | | Inhibitor bound VIM1 | | 分子名称: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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3ET3
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5UL1
 | | The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR | | 分子名称: | 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Elling, R.A, Mamo, M. | | 登録日 | 2017-01-23 | | 公開日 | 2017-05-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
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7VR5
 | | Crystal structure of CmABCB1 W114Y/W161Y/W363Y/W364Y/M391W (4WY/M391W) mutant | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DECYL-BETA-D-MALTOPYRANOSIDE, Probable ATP-dependent transporter ycf16 | | 著者 | Inoue, Y, Ogawa, H, Kato, H. | | 登録日 | 2021-10-21 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structure-based alteration of tryptophan residues of the multidrug transporter CmABCB1 to assess substrate binding using fluorescence spectroscopy.
Protein Sci., 31, 2022
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6X5N
 | | Crystal structure of a stabilized PAN ENE bimolecular triplex with a GC-clamped polyA tail, in complex with Fab-BL-3,6 | | 分子名称: | Heavy chain Fab Bl-3 6, Light chain Fab BL-3 6, SULFATE ION, ... | | 著者 | Swain, M, Li, M, Woldawer, A, LeGrice, S.F.J. | | 登録日 | 2020-05-26 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Dynamic bulge nucleotides in the KSHV PAN ENE triple helix provide a unique binding platform for small molecule ligands.
Nucleic Acids Res., 49, 2021
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6X5M
 | | Crystal structure of a stabilized PAN ENE bimolecular triplex with a GC-clamped polyA tail, in complex with Fab-BL-3,6. | | 分子名称: | Heavy chain Fab Bl-3 6, Light chain Fab BL-3 6, SULFATE ION, ... | | 著者 | Swain, M, Li, M, Wlodawer, A, Le Grice, S.F.J. | | 登録日 | 2020-05-26 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Dynamic bulge nucleotides in the KSHV PAN ENE triple helix provide a unique binding platform for small molecule ligands.
Nucleic Acids Res., 49, 2021
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7C53
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6ADI
 | | Crystal Structures of IDH2 R140Q in complex with AG-881 | | 分子名称: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, Isocitrate dehydrogenase [NADP], mitochondrial, ... | | 著者 | Ma, R, Yun, C.H. | | 登録日 | 2018-08-01 | | 公開日 | 2018-09-05 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.969 Å) | | 主引用文献 | Crystal structures of pan-IDH inhibitor AG-881 in complex with mutant human IDH1 and IDH2
Biochem. Biophys. Res. Commun., 503, 2018
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