5XPU
 
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1OCO
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1OCZ
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1OCR
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9KLB
 | | G9a in complex with RK-133232 (compound 16g) | | Descriptor: | Histone-lysine N-methyltransferase EHMT2, SINEFUNGIN, ZINC ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Ihara, K, Shirouzu, M, Umehara, T. | | Deposit date: | 2024-11-14 | | Release date: | 2025-05-21 | | Last modified: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of potent substrate-type lysine methyltransferase G9a inhibitors for the treatment of sickle cell disease.
Eur.J.Med.Chem., 293, 2025
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9KLC
 | | G9a in complex with the S-isomer of RK-131902 (racemic compound rac-10a) | | Descriptor: | Histone-lysine N-methyltransferase EHMT2, SINEFUNGIN, ZINC ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Ihara, K, Shirouzu, M, Umehara, T. | | Deposit date: | 2024-11-14 | | Release date: | 2025-05-21 | | Last modified: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of potent substrate-type lysine methyltransferase G9a inhibitors for the treatment of sickle cell disease.
Eur.J.Med.Chem., 293, 2025
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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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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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5H09
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate | | Descriptor: | Tyrosine-protein kinase HCK, ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.945 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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4XZG
 | | Crystal structure of HIRAN domain of human HLTF | | Descriptor: | Helicase-like transcription factor | | Authors: | Ikegaya, Y, Hara, K, Hashimoto, H. | | Deposit date: | 2015-02-04 | | Release date: | 2015-04-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of a Novel DNA-binding Domain of Helicase-like Transcription Factor (HLTF) and Its Functional Implication in DNA Damage Tolerance
J.Biol.Chem., 290, 2015
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4XZF
 | | Crystal structure of HIRAN domain of human HLTF in complex with DNA | | Descriptor: | (DA)(DC)(DC)(DG)(DC)(DC)(DG)(DG)(DG)(DT)(DG)(DC)(DC), Helicase-like transcription factor | | Authors: | Hishiki, A, Hashimoto, H. | | Deposit date: | 2015-02-04 | | Release date: | 2015-04-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structure of a Novel DNA-binding Domain of Helicase-like Transcription Factor (HLTF) and Its Functional Implication in DNA Damage Tolerance
J.Biol.Chem., 290, 2015
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2OCC
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5XPT
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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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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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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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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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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 | | Last modified: | 2024-11-06 | | 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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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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5H0B
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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5H0H
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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5H0E
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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8INL
 | | LSD1 in complex with S2172 | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2023-03-10 | | Release date: | 2024-03-13 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Novel pharmacologic inhibition of lysine-specific demethylase 1 as a potential therapeutic for glioblastoma.
Cancer Gene Ther, 31, 2024
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5H0G
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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