6C3E
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![BU of 6c3e by Molmil](/molmil-images/mine/6c3e) | CRYSTAL STRUCTURE OF RIP1 KINASE BOUND TO INHIBITOR | 分子名称: | 2-benzyl-5-nitro-1H-benzimidazole, Receptor-interacting serine/threonine-protein kinase 1 | 著者 | Saikatendu, K.S, Yoshikawa, M. | 登録日 | 2018-01-09 | 公開日 | 2018-03-21 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of 7-Oxo-2,4,5,7-tetrahydro-6 H-pyrazolo[3,4- c]pyridine Derivatives as Potent, Orally Available, and Brain-Penetrating Receptor Interacting Protein 1 (RIP1) Kinase Inhibitors: Analysis of Structure-Kinetic Relationships. J. Med. Chem., 61, 2018
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6BBU
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![BU of 6bbu by Molmil](/molmil-images/mine/6bbu) | Crystal Structure of JAK1 in complex with compound 25 | 分子名称: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 | 著者 | Han, S. | 登録日 | 2017-10-19 | 公開日 | 2018-01-17 | 最終更新日 | 2018-02-21 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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6BBV
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![BU of 6bbv by Molmil](/molmil-images/mine/6bbv) | Crystal Structure of JAK2 in complex with compound 25 | 分子名称: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 | 著者 | Han, S. | 登録日 | 2017-10-19 | 公開日 | 2018-01-17 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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6XDM
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5OBK
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![BU of 5obk by Molmil](/molmil-images/mine/5obk) | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | 分子名称: | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Pomplun, S, Sippel, C, Haehle, A, Bracher, A, Hausch, F. | 登録日 | 2017-06-28 | 公開日 | 2018-04-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Chemogenomic Profiling of Human and Microbial FK506-Binding Proteins. J. Med. Chem., 61, 2018
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6ILZ
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![BU of 6ilz by Molmil](/molmil-images/mine/6ilz) | Crystal structure of PKCiota in complex with inhibitor | 分子名称: | 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide, Protein kinase C iota type | 著者 | Baburajendran, N, Hill, J. | 登録日 | 2018-10-21 | 公開日 | 2019-06-26 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (3.261 Å) | 主引用文献 | Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues. Acs Med.Chem.Lett., 10, 2019
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6O8I
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![BU of 6o8i by Molmil](/molmil-images/mine/6o8i) | BTK In Complex With Inhibitor | 分子名称: | 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide, Tyrosine-protein kinase BTK | 著者 | Pokross, M, Tebben, A.J, Watterson, S.H. | 登録日 | 2019-03-11 | 公開日 | 2019-04-03 | 最終更新日 | 2019-04-24 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK). J. Med. Chem., 62, 2019
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6PEG
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![BU of 6peg by Molmil](/molmil-images/mine/6peg) | MIF with a allosteric inhibitor | 分子名称: | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid, ACETATE ION, GLYCEROL, ... | 著者 | Asojo, O.A. | 登録日 | 2019-06-20 | 公開日 | 2019-11-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Inhibition of Macrophage Migration Inhibitory Factor by a Chimera of Two Allosteric Binders. Acs Med.Chem.Lett., 11, 2020
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6CJG
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![BU of 6cjg by Molmil](/molmil-images/mine/6cjg) | Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46 | 分子名称: | 2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ... | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2018-02-26 | 公開日 | 2018-05-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.851 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase. J. Med. Chem., 61, 2018
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6CJF
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![BU of 6cjf by Molmil](/molmil-images/mine/6cjf) | Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43 | 分子名称: | 2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ... | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2018-02-26 | 公開日 | 2018-05-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase. J. Med. Chem., 61, 2018
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5X8I
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![BU of 5x8i by Molmil](/molmil-images/mine/5x8i) | Crystal structure of human CLK1 in complex with compound 25 | 分子名称: | 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole, Dual specificity protein kinase CLK1 | 著者 | Sun, Q.Z, Lin, G.F, Li, L.L, Jin, X.T, Huang, L.Y, Zhang, G, Wei, Y.Q, Lu, G.W, Yang, S.Y. | 登録日 | 2017-03-02 | 公開日 | 2017-08-16 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.902 Å) | 主引用文献 | Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers J. Med. Chem., 60, 2017
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1EH9
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![BU of 1eh9 by Molmil](/molmil-images/mine/1eh9) | CRYSTAL STRUCTURE OF SULFOLOBUS SOLFATARICUS GLYCOSYLTREHALOSE TREHALOHYDROLASE | 分子名称: | GLYCOSYLTREHALOSE TREHALOHYDROLASE | 著者 | Feese, M.D, Kato, Y, Tamada, T, Kato, M, Komeda, T, Kobayashi, K, Kuroki, R. | 登録日 | 2000-02-19 | 公開日 | 2001-02-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Crystal structure of glycosyltrehalose trehalohydrolase from the hyperthermophilic archaeum Sulfolobus solfataricus. J.Mol.Biol., 301, 2000
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5LQB
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1RDW
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![BU of 1rdw by Molmil](/molmil-images/mine/1rdw) | Actin Crystal Dynamics: Structural Implications for F-actin Nucleation, Polymerization and Branching Mediated by the Anti-parallel Dimer | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | 著者 | Reutzel, R, Yoshioka, C, Govindasamy, L, Yarmola, E.G, Agbandje-Mckenna, M, Bubb, M.R, Mckenna, R. | 登録日 | 2003-11-06 | 公開日 | 2003-12-16 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Actin crystal dynamics: structural implications for F-actin nucleation, polymerization, and branching mediated by the anti-parallel dimer. J.Struct.Biol., 146, 2004
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1RFQ
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![BU of 1rfq by Molmil](/molmil-images/mine/1rfq) | Actin Crystal Dynamics: Structural Implications for F-actin Nucleation, Polymerization and Branching Mediated by the Anti-parallel Dimer | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | 著者 | Reutzel, R, Yoshioka, C, Govindasamy, L, Yarmola, E.G, Agbandje-McKenna, M, Bubb, M.R, McKenna, R. | 登録日 | 2003-11-10 | 公開日 | 2003-12-16 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Actin crystal dynamics: structural implications for F-actin nucleation, polymerization, and branching mediated by the anti-parallel dimer. J.Struct.Biol., 146, 2004
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5AJ9
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![BU of 5aj9 by Molmil](/molmil-images/mine/5aj9) | G7 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ARYLSULFATASE, CALCIUM ION, ... | 著者 | Miton, C.M, Fischer, G, Jonas, S, Mohammed, M.F, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F. | 登録日 | 2015-02-20 | 公開日 | 2016-03-16 | 最終更新日 | 2019-04-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8QYM
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![BU of 8qym by Molmil](/molmil-images/mine/8qym) | Human 20S proteasome assembly intermediate structure 3 | 分子名称: | Proteasome assembly chaperone 1, Proteasome assembly chaperone 2, Proteasome maturation protein, ... | 著者 | Schulman, B.A, Hanna, J.W, Harper, J.W, Adolf, F, Du, J, Rawson, S.D, Walsh Jr, R.M, Goodall, E.A. | 登録日 | 2023-10-26 | 公開日 | 2024-02-21 | 最終更新日 | 2024-04-17 | 実験手法 | ELECTRON MICROSCOPY (2.73 Å) | 主引用文献 | Visualizing chaperone-mediated multistep assembly of the human 20S proteasome. Nat.Struct.Mol.Biol., 2024
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8QYN
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![BU of 8qyn by Molmil](/molmil-images/mine/8qyn) | Human 20S proteasome assembly intermediate structure 5 | 分子名称: | Proteasome assembly chaperone 1, Proteasome assembly chaperone 2, Proteasome maturation protein, ... | 著者 | Schulman, B.A, Hanna, J.W, Harper, J.W, Adolf, F, Du, J, Rawson, S.D, Walsh Jr, R.M, Goodall, E.A. | 登録日 | 2023-10-26 | 公開日 | 2024-02-21 | 最終更新日 | 2024-04-17 | 実験手法 | ELECTRON MICROSCOPY (2.88 Å) | 主引用文献 | Visualizing chaperone-mediated multistep assembly of the human 20S proteasome. Nat.Struct.Mol.Biol., 2024
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8QZ9
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![BU of 8qz9 by Molmil](/molmil-images/mine/8qz9) | Human 20S proteasome assembly intermediate structure 4 | 分子名称: | Proteasome assembly chaperone 1, Proteasome assembly chaperone 2, Proteasome maturation protein, ... | 著者 | Schulman, B.A, Hanna, J.W, Harper, J.W, Adolf, F, Du, J, Rawson, S.D, Walsh Jr, R.M, Goodall, E.A. | 登録日 | 2023-10-26 | 公開日 | 2024-02-21 | 最終更新日 | 2024-04-17 | 実験手法 | ELECTRON MICROSCOPY (2.95 Å) | 主引用文献 | Visualizing chaperone-mediated multistep assembly of the human 20S proteasome. Nat.Struct.Mol.Biol., 2024
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8QYL
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![BU of 8qyl by Molmil](/molmil-images/mine/8qyl) | Human 20S proteasome assembly intermediate structure 2 | 分子名称: | Proteasome assembly chaperone 1, Proteasome assembly chaperone 2, Proteasome maturation protein, ... | 著者 | Schulman, B.A, Hanna, J.W, Harper, J.W, Adolf, F, Du, J, Rawson, S.D, Walsh Jr, R.M, Goodall, E.A. | 登録日 | 2023-10-26 | 公開日 | 2024-02-21 | 最終更新日 | 2024-04-17 | 実験手法 | ELECTRON MICROSCOPY (2.67 Å) | 主引用文献 | Visualizing chaperone-mediated multistep assembly of the human 20S proteasome. Nat.Struct.Mol.Biol., 2024
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6YE3
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![BU of 6ye3 by Molmil](/molmil-images/mine/6ye3) | IL-2 in complex with a Fab fragment from UFKA-20 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chains: A,D,G, Chains: B,E,H, ... | 著者 | Karakus, U, Mittl, P, Boyman, O. | 登録日 | 2020-03-23 | 公開日 | 2020-12-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | 主引用文献 | Receptor-gated IL-2 delivery by an anti-human IL-2 antibody activates regulatory T cells in three different species. Sci Transl Med, 12, 2020
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6EYM
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![BU of 6eym by Molmil](/molmil-images/mine/6eym) | Neutron crystal structure of perdeuterated galectin-3C in complex with lactose | 分子名称: | Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | 著者 | Manzoni, F, Coates, L, Blakeley, M.P, Oksanen, E, Logan, D.T. | 登録日 | 2017-11-13 | 公開日 | 2018-09-12 | 最終更新日 | 2024-05-01 | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | 主引用文献 | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design. J. Med. Chem., 61, 2018
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6PU7
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![BU of 6pu7 by Molmil](/molmil-images/mine/6pu7) | Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide) | 分子名称: | Indoleamine 2,3-dioxygenase 1, N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Lesburg, C.A. | 登録日 | 2019-07-17 | 公開日 | 2019-12-04 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy. Acs Med.Chem.Lett., 10, 2019
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8BSK
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![BU of 8bsk by Molmil](/molmil-images/mine/8bsk) | Human GLS in complex with compound 3 | 分子名称: | Glutaminase kidney isoform, mitochondrial 65 kDa chain, N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide), ... | 著者 | Debreczeni, J.E. | 登録日 | 2022-11-25 | 公開日 | 2023-01-18 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models. J Med Chem, 62, 2019
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8BSM
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![BU of 8bsm by Molmil](/molmil-images/mine/8bsm) | Human GLS in complex with compound 18 | 分子名称: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ... | 著者 | Debreczeni, J.E. | 登録日 | 2022-11-25 | 公開日 | 2023-01-18 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.782 Å) | 主引用文献 | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models. J Med Chem, 62, 2019
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