1OQL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1oql by Molmil](/molmil-images/mine/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: | 2023-10-25 | 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
|
|
6KRO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kro by Molmil](/molmil-images/mine/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
|
|
6KGL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kgl by Molmil](/molmil-images/mine/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
|
|
6KGO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kgo by Molmil](/molmil-images/mine/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
|
|
6KGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kgp by Molmil](/molmil-images/mine/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
|
|
6KGN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kgn by Molmil](/molmil-images/mine/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
|
|
8INL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8inl by Molmil](/molmil-images/mine/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 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | LSD1 in complex with S2172 To Be Published
|
|
6KGR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kgr by Molmil](/molmil-images/mine/6kgr) | LSD1-FCPA-MPE N5 adduct model | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Niwa, H, Sato, S, Handa, N, Umehara, T. | Deposit date: | 2019-07-12 | Release date: | 2020-03-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. Chemmedchem, 15, 2020
|
|
6KGQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kgq by Molmil](/molmil-images/mine/6kgq) | LSD1-FCPA-MPE five-membered ring adduct model | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Niwa, H, Sato, S, Handa, N, Umehara, T. | Deposit date: | 2019-07-12 | Release date: | 2020-03-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. Chemmedchem, 15, 2020
|
|
5AYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ayf by Molmil](/molmil-images/mine/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: | 2023-11-08 | 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
|
|
5ZQR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zqr by Molmil](/molmil-images/mine/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
|
|
6A84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6a84 by Molmil](/molmil-images/mine/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
|
|
5ZQQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zqq by Molmil](/molmil-images/mine/5zqq) | Tankyrase-2 in complex with compound 52 | Descriptor: | 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-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 (2.29 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
|
|
5ZQO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zqo by Molmil](/molmil-images/mine/5zqo) | Tankyrase-2 in complex with compound 1a | Descriptor: | 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, SULFATE 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 (2.06 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
|
|
5ZQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zqp by Molmil](/molmil-images/mine/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
|
|
1IY2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1iy2 by Molmil](/molmil-images/mine/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
|
|
1IXZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ixz by Molmil](/molmil-images/mine/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
|
|
1IY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1iy1 by Molmil](/molmil-images/mine/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
|
|
1IY0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1iy0 by Molmil](/molmil-images/mine/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
|
|
6KGM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kgm by Molmil](/molmil-images/mine/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
|
|
6KGK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kgk by Molmil](/molmil-images/mine/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
|
|
2Z95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2z95 by Molmil](/molmil-images/mine/2z95) | |
2Z1M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2z1m by Molmil](/molmil-images/mine/2z1m) | |
7VQS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vqs by Molmil](/molmil-images/mine/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
|
|
7VQT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vqt by Molmil](/molmil-images/mine/7vqt) | Crystal structure of LSD1 in complex with compound 5 | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-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 (2.91 Å) | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles. Acs Med.Chem.Lett., 13, 2022
|
|