7VQS
| Crystal structure of LSD1 in complex with compound 4 | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | Deposit date: | 2021-10-20 | Release date: | 2022-06-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles. Acs Med.Chem.Lett., 13, 2022
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7VQU
| Crystal structure of LSD1 in complex with compound S1427 | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | Deposit date: | 2021-10-20 | Release date: | 2022-06-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles. Acs Med.Chem.Lett., 13, 2022
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3T9J
| Crystal structure HP-NAP from strain YS39 in apo form | Descriptor: | 1,2-ETHANEDIOL, Neutrophil-activating protein | Authors: | Tsuruta, O, Yokoyama, H, Fujii, S. | Deposit date: | 2011-08-03 | Release date: | 2012-02-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A new crystal lattice structure of Helicobacter pylori neutrophil-activating protein (HP-NAP) Acta Crystallogr.,Sect.F, 68, 2012
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6M4I
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8GN9
| SPFH domain of Pyrococcus horikoshii stomatin | Descriptor: | SODIUM ION, Stomatin homolog PH1511 | Authors: | Komatsu, T, Matsui, I, Yokoyama, H. | Deposit date: | 2022-08-23 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and mutational studies suggest key residues to determine whether stomatin SPFH domains form dimers or trimers. Biochem Biophys Rep, 32, 2022
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8HFH
| CENP-E motor domain in complex with AMPPNP and Mg2+ | Descriptor: | Centromere-associated protein E, IMIDAZOLE, MAGNESIUM ION, ... | Authors: | Shibuya, A, Yokoyama, H. | Deposit date: | 2022-11-10 | Release date: | 2023-03-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the motor domain of centromere-associated protein E in complex with a non-hydrolysable ATP analogue. Febs Lett., 597, 2023
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7WT1
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7WSZ
| human glyoxalase I (with C-ter His tag) in glycerol-bound form | Descriptor: | BETA-MERCAPTOETHANOL, BORIC ACID, GLYCEROL, ... | Authors: | Usami, M, Ando, K, Yokoyama, H. | Deposit date: | 2022-02-03 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference. Febs Lett., 596, 2022
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7WT0
| human glyoxalase I (with C-ter His tag) in complex with TLSC702 | Descriptor: | (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid, Lactoylglutathione lyase, ZINC ION | Authors: | Usami, M, Yokoyama, H. | Deposit date: | 2022-02-03 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference. Febs Lett., 596, 2022
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7WT2
| human glyoxalase I in complex with TLSC702 | Descriptor: | (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid, Lactoylglutathione lyase, ZINC ION | Authors: | Usami, M, Yokoyama, H. | Deposit date: | 2022-02-03 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference. Febs Lett., 596, 2022
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3TA8
| Crystal structure HP-NAP from strain YS39 iron loaded (cocrystallization 5mM) | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Neutrophil-activating protein | Authors: | Tsuruta, O, Yokoyama, H, Fujii, S. | Deposit date: | 2011-08-03 | Release date: | 2012-02-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A new crystal lattice structure of Helicobacter pylori neutrophil-activating protein (HP-NAP) Acta Crystallogr.,Sect.F, 68, 2012
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6KRO
| Tankyrase-2 in complex with RK-582 | Descriptor: | 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2019-08-22 | Release date: | 2020-04-01 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J.Med.Chem., 63, 2020
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6ACR
| Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 | Descriptor: | Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | Deposit date: | 2018-07-27 | Release date: | 2019-03-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H). Chem. Pharm. Bull., 67, 2019
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8JOG
| solution structure of Ras Binding Domein (RBD) in C-RAF with negative allosteric modulator. | Descriptor: | RAF proto-oncogene serine/threonine-protein kinase | Authors: | Makino, Y, Matsumoto, S, Yoshikawa, Y, Kawamura, T, Kumasaka, T, Shima, F. | Deposit date: | 2023-06-07 | Release date: | 2024-06-12 | Method: | SOLUTION NMR | Cite: | Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers To Be Published
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8JNB
| CRAF ras-binding domain chimera, ligand complex | Descriptor: | 2-[4-[[(2S)-1-ethanoyl-3-oxidanylidene-2H-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide, RAF proto-oncogene serine/threonine-protein kinase, CRaf | Authors: | Kawamura, T, Kumasaka, T. | Deposit date: | 2023-06-06 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers To Be Published
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8JNA
| CRAF ras-binding domain chimera, apo form | Descriptor: | RAF proto-oncogene serine/threonine-protein kinase, CRaf | Authors: | Kawamura, T, Kumasaka, T. | Deposit date: | 2023-06-06 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers To Be Published
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5ZQP
| Tankyrase-2 in complex with compound 12 | Descriptor: | 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2018-04-19 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
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5ZQR
| Tankyrase-2 in complex with compound 40c | Descriptor: | 2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2018-04-19 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
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6A84
| Tankyrase-2 in complex with compound 15d | Descriptor: | 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2018-07-06 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
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8JOF
| solution-structure of Ras Binding Domain (RBD) in C-RAF | Descriptor: | RAF proto-oncogene serine/threonine-protein kinase | Authors: | Makino, Y, Matsumoto, S, Yoshikawa, Y, Kawamura, T, Kumasaka, T, Shima, F. | Deposit date: | 2023-06-07 | Release date: | 2024-06-12 | Method: | SOLUTION NMR | Cite: | Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers To Be Published
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7XUB
| Structure of G9a in complex with compound 10d | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | Deposit date: | 2022-05-18 | Release date: | 2023-03-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents. J.Med.Chem., 66, 2023
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7XUD
| Structure of G9a in complex with compound 26a | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | Deposit date: | 2022-05-18 | Release date: | 2023-03-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents. J.Med.Chem., 66, 2023
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7XUA
| Structure of G9a in complex with compound 10a | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | Deposit date: | 2022-05-18 | Release date: | 2023-03-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents. J.Med.Chem., 66, 2023
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7XUC
| Structure of G9a in complex with compound 11a | Descriptor: | 1,2-ETHANEDIOL, 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide, CHLORIDE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | Deposit date: | 2022-05-18 | Release date: | 2023-03-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents. J.Med.Chem., 66, 2023
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6JUX
| Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807 | Descriptor: | 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine, Activin receptor type-1, SULFATE ION | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | Deposit date: | 2019-04-15 | Release date: | 2020-04-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches. Acs Omega, 5, 2020
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