5H0E
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![BU of 5h0e by Molmil](/molmil-images/mine/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: | 2023-11-15 | 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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5H0G
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![BU of 5h0g by Molmil](/molmil-images/mine/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: | 2023-11-15 | 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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5H09
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![BU of 5h09 by Molmil](/molmil-images/mine/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: | 2023-11-15 | 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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1ZVK
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![BU of 1zvk by Molmil](/molmil-images/mine/1zvk) | Structure of Double mutant, D164N, E78H of Kumamolisin-As | Descriptor: | CALCIUM ION, kumamolisin-As | Authors: | Li, M, Wlodawer, A, Gustchina, A, Nakayama, T. | Deposit date: | 2005-06-02 | Release date: | 2006-05-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Processing, catalytic activity and crystal structures of kumamolisin-As with an engineered active site. Febs J., 273, 2006
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1ZVJ
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![BU of 1zvj by Molmil](/molmil-images/mine/1zvj) | Structure of Kumamolisin-AS mutant, D164N | Descriptor: | CALCIUM ION, SULFATE ION, kumamolisin-As | Authors: | Li, M, Wlodawer, A, Gustchina, A, Nakayama, T. | Deposit date: | 2005-06-02 | Release date: | 2006-05-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Processing, catalytic activity and crystal structures of kumamolisin-As with an engineered active site. Febs J., 273, 2006
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5XPU
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![BU of 5xpu by Molmil](/molmil-images/mine/5xpu) | |
5XPT
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![BU of 5xpt by Molmil](/molmil-images/mine/5xpt) | |
6IZZ
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![BU of 6izz by Molmil](/molmil-images/mine/6izz) | |
6J00
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![BU of 6j00 by Molmil](/molmil-images/mine/6j00) | |
8JOF
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![BU of 8jof by Molmil](/molmil-images/mine/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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6IZY
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6IZX
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![BU of 6izx by Molmil](/molmil-images/mine/6izx) | The RNA-dependent RNA polymerase domain of dengue 2 NS5, bound with RK-0404678 | Descriptor: | 2-oxo-2H-1,3-benzoxathiol-5-yl acetate, COBALT (II) ION, Genome polyprotein, ... | Authors: | Shimizu, H, Sekine, S. | Deposit date: | 2018-12-20 | Release date: | 2019-12-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of a small molecule inhibitor targeting dengue virus NS5 RNA-dependent RNA polymerase. Plos Negl Trop Dis, 13, 2019
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3HML
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![BU of 3hml by Molmil](/molmil-images/mine/3hml) | |
3HNH
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![BU of 3hnh by Molmil](/molmil-images/mine/3hnh) | Crystal Structure of PqqC Active Site Mutant Y175S,R179S in complex with a reaction intermediate | Descriptor: | (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, Pyrroloquinoline-quinone synthase | Authors: | Puehringer, S, Schwarzenbacher, R. | Deposit date: | 2009-05-31 | Release date: | 2010-05-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural studies of mutant forms of the PQQ-forming enzyme PqqC in the presence of product and substrate Proteins, 78, 2010
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3HLX
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![BU of 3hlx by Molmil](/molmil-images/mine/3hlx) | |
5YD8
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![BU of 5yd8 by Molmil](/molmil-images/mine/5yd8) | |
7W8V
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![BU of 7w8v by Molmil](/molmil-images/mine/7w8v) | DMSPP- and Trp-bound 6-dimethylallyl tryptophan synthase, IptA | Descriptor: | 6-dimethylallyltryptophan synthase, DIMETHYLALLYL S-THIOLODIPHOSPHATE, SULFATE ION, ... | Authors: | Suemune, H, Nagano, S, Tomoya, H. | Deposit date: | 2021-12-08 | Release date: | 2022-10-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystal structures of a 6-dimethylallyltryptophan synthase, IptA: Insights into substrate tolerance and enhancement of prenyltransferase activity. Biochem.Biophys.Res.Commun., 593, 2022
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7W8X
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![BU of 7w8x by Molmil](/molmil-images/mine/7w8x) | DMSPP- and 6-Me-Trp-bound dimethylallyl tryptophan synthase, IptA | Descriptor: | (2S)-2-azanyl-3-(6-methyl-1H-indol-3-yl)propanoic acid, 6-dimethylallyltryptophan synthase, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ... | Authors: | Suemune, H, Nagano, S, Tomoya, H. | Deposit date: | 2021-12-08 | Release date: | 2022-10-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structures of a 6-dimethylallyltryptophan synthase, IptA: Insights into substrate tolerance and enhancement of prenyltransferase activity. Biochem.Biophys.Res.Commun., 593, 2022
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7W8W
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![BU of 7w8w by Molmil](/molmil-images/mine/7w8w) | DMSPP- and 5-Me-Trp-bound 6-dimethylallyl tryptophan synthase, IptA | Descriptor: | 5-methyl-L-tryptophan, 6-dimethylallyltryptophan synthase, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ... | Authors: | Suemune, H, Nagano, S, Tomoya, H. | Deposit date: | 2021-12-08 | Release date: | 2022-10-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of a 6-dimethylallyltryptophan synthase, IptA: Insights into substrate tolerance and enhancement of prenyltransferase activity. Biochem.Biophys.Res.Commun., 593, 2022
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6ADV
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![BU of 6adv by Molmil](/molmil-images/mine/6adv) | Crystal Structure Analysis of the duplex containing the S2T(2',4'-BNA/LNA)G mismatch pairs | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(9V9)P*GP*CP*G)-3' | Authors: | Aoyama, H.A, Habuchi, T.H, Yamaguchi, T.Y, Obika, S.O. | Deposit date: | 2018-08-02 | Release date: | 2019-03-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Hybridization and Mismatch Discrimination Abilities of 2',4'-Bridged Nucleic Acids Bearing 2-Thiothymine or 2-Selenothymine Nucleobase. J. Org. Chem., 84, 2019
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7V5Q
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![BU of 7v5q by Molmil](/molmil-images/mine/7v5q) | The dimeric structure of G80A/H81A/L137E myoglobin | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Xie, C, Komori, H, Hirota, S. | Deposit date: | 2021-08-17 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region. Rsc Adv, 11, 2021
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7V5R
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![BU of 7v5r by Molmil](/molmil-images/mine/7v5r) | The dimeric structure of G80A/H81A/L137D myoglobin | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Xie, C, Komori, H, Hirota, S. | Deposit date: | 2021-08-17 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region. Rsc Adv, 11, 2021
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7XUD
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![BU of 7xud by Molmil](/molmil-images/mine/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
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![BU of 7xua by Molmil](/molmil-images/mine/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
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![BU of 7xuc by Molmil](/molmil-images/mine/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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