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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1OQL
 | | Mistletoe Lectin I from Viscum album complexed with galactose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MISTLETOE LECTIN I, ... | | Authors: | Niwa, H, Tonevitsky, A.G, Agapov, I.I, Saward, S, Pfuller, U, Palmer, R.A. | | Deposit date: | 2003-03-10 | | Release date: | 2003-07-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure at 3 A of mistletoe lectin I, a dimeric type-II ribosome-inactivating protein, complexed with galactose
EUR.J.BIOCHEM., 270, 2003
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8Z7C
 | | Structure of G9a in complex with compound 7i | | Descriptor: | 3,6,6-trimethyl-~{N}-[(2~{S})-1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide, Histone-lysine N-methyltransferase EHMT2, SINEFUNGIN, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Ihara, K, Shirouzu, M, Umehara, T. | | Deposit date: | 2024-04-20 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structure-based development of novel substrate-type G9a inhibitors as epigenetic modulators for sickle cell disease treatment.
Bioorg.Med.Chem.Lett., 110, 2024
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8Z7E
 | | Structure of G9a in complex with compound 9b | | 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: | 2024-04-20 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.545 Å) | | Cite: | Structure-based development of novel substrate-type G9a inhibitors as epigenetic modulators for sickle cell disease treatment.
Bioorg.Med.Chem.Lett., 110, 2024
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8Z7D
 | | Structure of G9a in complex with compound 9a | | Descriptor: | 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide, Histone-lysine N-methyltransferase EHMT2, SINEFUNGIN, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Ihara, K, Shirouzu, M, Umehara, T. | | Deposit date: | 2024-04-20 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.581 Å) | | Cite: | Structure-based development of novel substrate-type G9a inhibitors as epigenetic modulators for sickle cell disease treatment.
Bioorg.Med.Chem.Lett., 110, 2024
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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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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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5AYF
 | | Crystal structure of SET7/9 in complex with cyproheptadine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine, Histone-lysine N-methyltransferase SETD7, ... | | Authors: | Niwa, H, Handa, N, Takemoto, Y, Ito, A, Tomabechi, Y, Umehara, T, Shirouzu, M, Yoshida, M, Yokoyama, S. | | Deposit date: | 2015-08-20 | | Release date: | 2016-04-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.005 Å) | | Cite: | Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription
J.Med.Chem., 59, 2016
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6KGM
 | | LSD1-CoREST-S2116 five-membered ring adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
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1IXZ
 | | Crystal structure of the FtsH ATPase domain from Thermus thermophilus | | Descriptor: | ATP-dependent metalloprotease FtsH, MERCURY (II) ION, SULFATE ION | | Authors: | Niwa, H, Tsuchiya, D, Makyio, H, Yoshida, M, Morikawa, K. | | Deposit date: | 2002-07-10 | | Release date: | 2002-11-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Hexameric ring structure of the ATPase domain of the membrane-integrated metalloprotease FtsH from Thermus thermophilus HB8
Structure, 10, 2002
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1IY2
 | | Crystal structure of the FtsH ATPase domain from Thermus thermophilus | | Descriptor: | ATP-dependent metalloprotease FtsH, SULFATE ION | | Authors: | Niwa, H, Tsuchiya, D, Makyio, H, Yoshida, M, Morikawa, K. | | Deposit date: | 2002-07-10 | | Release date: | 2002-11-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Hexameric ring structure of the ATPase domain of the membrane-integrated metalloprotease FtsH from Thermus thermophilus HB8
Structure, 10, 2002
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1IY0
 | | Crystal structure of the FtsH ATPase domain with AMP-PNP from Thermus thermophilus | | Descriptor: | ATP-dependent metalloprotease FtsH, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Niwa, H, Tsuchiya, D, Makyio, H, Yoshida, M, Morikawa, K. | | Deposit date: | 2002-07-10 | | Release date: | 2002-11-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Hexameric ring structure of the ATPase domain of the membrane-integrated metalloprotease FtsH from Thermus thermophilus HB8
Structure, 10, 2002
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1IY1
 | | Crystal structure of the FtsH ATPase domain with ADP from Thermus thermophilus | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent metalloprotease FtsH | | Authors: | Niwa, H, Tsuchiya, D, Makyio, H, Yoshida, M, Morikawa, K. | | Deposit date: | 2002-07-10 | | Release date: | 2002-11-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Hexameric ring structure of the ATPase domain of the membrane-integrated metalloprotease FtsH from Thermus thermophilus HB8
Structure, 10, 2002
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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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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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6KGK
 | | LSD1-CoREST-S2101 five-membered ring adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Sengoku, S, Umehara, T, Yokoyama, S. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
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6KGL
 | | LSD1-CoREST-S2101 N5 adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Sengoku, S, Umehara, T, Yokoyama, S. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
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6KGP
 | | LSD1-S2157 N5 adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
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6KGO
 | | LSD1-S2157 five-membered ring adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
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6KGN
 | | LSD1-CoREST-S2116 N5 adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
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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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