6LZE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lze by Molmil](/molmil-images/mine/6lze) | The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | 著者 | Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | 登録日 | 2020-02-19 | 公開日 | 2020-04-29 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.505 Å) | 主引用文献 | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science, 368, 2020
|
|
8THL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8thl by Molmil](/molmil-images/mine/8thl) | |
8THK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8thk by Molmil](/molmil-images/mine/8thk) | |
7DOK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dok by Molmil](/molmil-images/mine/7dok) | |
7DOI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7doi by Molmil](/molmil-images/mine/7doi) | |
8IFQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifq by Molmil](/molmil-images/mine/8ifq) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2023-02-19 | 公開日 | 2023-10-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IFS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifs by Molmil](/molmil-images/mine/8ifs) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | 分子名称: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2023-02-19 | 公開日 | 2023-10-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IFP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifp by Molmil](/molmil-images/mine/8ifp) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | 分子名称: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2023-02-19 | 公開日 | 2023-10-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IFT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ift by Molmil](/molmil-images/mine/8ift) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | 分子名称: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2023-02-19 | 公開日 | 2023-10-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IFR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifr by Molmil](/molmil-images/mine/8ifr) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | 分子名称: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2023-02-19 | 公開日 | 2023-10-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8igx by Molmil](/molmil-images/mine/8igx) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | 分子名称: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2023-02-21 | 公開日 | 2023-10-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8igy by Molmil](/molmil-images/mine/8igy) | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2023-02-21 | 公開日 | 2023-10-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
7W2I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7w2i by Molmil](/molmil-images/mine/7w2i) | |
2FJ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2fj3 by Molmil](/molmil-images/mine/2fj3) | |
3R22
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r22 by Molmil](/molmil-images/mine/3r22) | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | 分子名称: | N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | 著者 | Zhang, L, Fan, J, Chong, J.-H, Cesana, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | 登録日 | 2011-03-11 | 公開日 | 2011-08-10 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
|
|
3R21
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r21 by Molmil](/molmil-images/mine/3r21) | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | 分子名称: | MAGNESIUM ION, N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | 著者 | Zhang, L, Fan, J, Chong, J.-H, Cesena, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | 登録日 | 2011-03-11 | 公開日 | 2011-08-10 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
|
|
2WKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2wkk by Molmil](/molmil-images/mine/2wkk) | Identification of the glycan target of the nematotoxic fungal galectin CGL2 in Caenorhabditis elegans | 分子名称: | GALECTIN-2, GLYCEROL, MAGNESIUM ION, ... | 著者 | Butschi, A, Titz, A, Waelti, M, Olieric, V, Paschinger, K, Xiaoqiang, G, Seeberger, P.H, Wilson, I.B.H, Aebi, M, Hengartner, M.O, Kuenzler, M. | 登録日 | 2009-06-14 | 公開日 | 2010-01-19 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Caenorhabditis Elegans N-Glycan Core Beta-Galactoside Confers Sensitivity Towards Nematotoxic Fungal Galectin Cgl2. Plos Pathog., 6, 2010
|
|
2JOH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2joh by Molmil](/molmil-images/mine/2joh) | |
6TYM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tym by Molmil](/molmil-images/mine/6tym) | KEAP1 Kelch domain in complex with Compound 9 | 分子名称: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Marcotte, D.J. | 登録日 | 2019-08-09 | 公開日 | 2020-01-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.422 Å) | 主引用文献 | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6TYP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6typ by Molmil](/molmil-images/mine/6typ) | KEAP1 Kelch domain in complex with Compound 2 | 分子名称: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | 著者 | Marcotte, D.J. | 登録日 | 2019-08-09 | 公開日 | 2020-01-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
|
|
7A8W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a8w by Molmil](/molmil-images/mine/7a8w) | Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikC with an engineered HMA domain of Pikp-1 from rice (Oryza sativa) | 分子名称: | NBS-LRR class disease resistance protein, Uncharacterized protein | 著者 | Maidment, J.H.R, De la Concepcion, J.C, Franceschetti, M, Banfield, M.J. | 登録日 | 2020-08-31 | 公開日 | 2021-03-17 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | The allelic rice immune receptor Pikh confers extended resistance to strains of the blast fungus through a single polymorphism in the effector binding interface. Plos Pathog., 17, 2021
|
|
7BQY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bqy by Molmil](/molmil-images/mine/7bqy) | THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom | 分子名称: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | 著者 | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | 登録日 | 2020-03-26 | 公開日 | 2020-04-22 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors. Nature, 582, 2020
|
|
7X6S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7x6s by Molmil](/molmil-images/mine/7x6s) | |
7X6V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7x6v by Molmil](/molmil-images/mine/7x6v) | |
7BUY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7buy by Molmil](/molmil-images/mine/7buy) | The crystal structure of COVID-19 main protease in complex with carmofur | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, hexylcarbamic acid | 著者 | Zhao, Y, Zhang, B, Jin, Z, Liu, X, Yang, H, Rao, Z. | 登録日 | 2020-04-08 | 公開日 | 2020-04-29 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur. Nat.Struct.Mol.Biol., 27, 2020
|
|