7DPV
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![BU of 7dpv by Molmil](/molmil-images/mine/7dpv) | SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin | 分子名称: | (2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one, 3C-like proteinase | 著者 | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | 登録日 | 2020-12-21 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPP
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![BU of 7dpp by Molmil](/molmil-images/mine/7dpp) | SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin | 分子名称: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3C-like proteinase | 著者 | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | 登録日 | 2020-12-21 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPU
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![BU of 7dpu by Molmil](/molmil-images/mine/7dpu) | SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-myricetin | 分子名称: | 3C-like proteinase, 7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, GLYCEROL | 著者 | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | 登録日 | 2020-12-21 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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6JOP
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![BU of 6jop by Molmil](/molmil-images/mine/6jop) | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+ complex provide molecular mechanisms for substrate specificity | 分子名称: | MAGNESIUM ION, Primase, THYMIDINE-5'-TRIPHOSPHATE | 著者 | Guo, H.J, Li, M.J, Wu, H, Yu, F, He, J.H. | 登録日 | 2019-03-22 | 公開日 | 2019-06-26 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.353 Å) | 主引用文献 | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+complex provide molecular mechanisms for substrate specificity. Biochem.Biophys.Res.Commun., 515, 2019
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6JOQ
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![BU of 6joq by Molmil](/molmil-images/mine/6joq) | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+ complex provide molecular mechanisms for substrate specificity | 分子名称: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Primase | 著者 | Guo, H.J, Li, M.J, Wu, H, Yu, F, He, J.H. | 登録日 | 2019-03-22 | 公開日 | 2019-06-26 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+complex provide molecular mechanisms for substrate specificity. Biochem.Biophys.Res.Commun., 515, 2019
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6JON
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![BU of 6jon by Molmil](/molmil-images/mine/6jon) | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+ complex provide molecular mechanisms for substrate specificity | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION, Primase | 著者 | Guo, H.J, Li, M.J, Wu, H, Yu, F, He, J.H. | 登録日 | 2019-03-22 | 公開日 | 2019-06-26 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Crystal structures of phage NrS-1 N300-dNTPs-Mg2+complex provide molecular mechanisms for substrate specificity. Biochem.Biophys.Res.Commun., 515, 2019
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6KJU
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![BU of 6kju by Molmil](/molmil-images/mine/6kju) | Huge conformation shift of Vibrio cholerae VqmA dimer in the absence of target DNA provides insight into DNA-binding mechanisms of LuxR-type receptors | 分子名称: | 3,5-dimethylpyrazin-2-ol, Helix-turn-helix transcriptional regulator | 著者 | Wu, H, Li, M.J, Guo, H.J, Zhou, H, Wang, W.W, Xu, Q, Xu, C.Y, Yu, F, He, J.H. | 登録日 | 2019-07-23 | 公開日 | 2019-11-13 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Large conformation shifts of Vibrio cholerae VqmA dimer in the absence of target DNA provide insight into DNA-binding mechanisms of LuxR-type receptors. Biochem.Biophys.Res.Commun., 520, 2019
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6LRM
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![BU of 6lrm by Molmil](/molmil-images/mine/6lrm) | Crystal structure of PDE4D catalytic domain in complex with arctigenin | 分子名称: | 1,2-ETHANEDIOL, Arctigenin, MAGNESIUM ION, ... | 著者 | Zhang, X.L, Li, M.J, Xu, Y.C. | 登録日 | 2020-01-16 | 公開日 | 2021-04-14 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Identification of phosphodiesterase-4 as the therapeutic target of arctigenin in alleviating psoriatic skin inflammation. J Adv Res, 33, 2021
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7WGX
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![BU of 7wgx by Molmil](/molmil-images/mine/7wgx) | SARS-CoV-2 spike glycoprotein trimer in closed state after treatment with Cathepsin L | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, ... | 著者 | Zhu, Y, Tai, L, Yin, G, Sun, F. | 登録日 | 2021-12-29 | 公開日 | 2023-01-04 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies Cell Discov, 8, 2022
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7WGV
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![BU of 7wgv by Molmil](/molmil-images/mine/7wgv) | SARS-CoV-2 spike glycoprotein trimer in closed state | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, ... | 著者 | Zhu, Y, Tai, L, Yin, G, Sun, F. | 登録日 | 2021-12-29 | 公開日 | 2023-01-04 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies Cell Discov, 8, 2022
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7WGZ
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![BU of 7wgz by Molmil](/molmil-images/mine/7wgz) | SARS-CoV-2 spike glycoprotein trimer in open state | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | 著者 | Zhu, Y, Tai, L, Yin, G, Sun, F. | 登録日 | 2021-12-29 | 公開日 | 2023-01-04 | 実験手法 | ELECTRON MICROSCOPY (4.5 Å) | 主引用文献 | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies Cell Discov, 8, 2022
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7WGY
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![BU of 7wgy by Molmil](/molmil-images/mine/7wgy) | SARS-CoV-2 spike glycoprotein trimer in Intermediate state | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | 著者 | Zhu, Y, Tai, L, Yin, G, Sun, F. | 登録日 | 2021-12-29 | 公開日 | 2023-01-04 | 実験手法 | ELECTRON MICROSCOPY (4 Å) | 主引用文献 | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies Cell Discov, 8, 2022
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7VXY
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![BU of 7vxy by Molmil](/molmil-images/mine/7vxy) | Zika virus NS2B/NS3 protease bZipro(C143S) in complex with D-RKOR | 分子名称: | Peptide inhibitor, Serine protease NS3, Serine protease subunit NS2B | 著者 | Xiong, Y.C, Cheng, F, Zhang, J.Y, Su, H.X, Hu, H.C, Zou, Y, Li, M.J, Xu, Y.C. | 登録日 | 2021-11-13 | 公開日 | 2022-09-14 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.901 Å) | 主引用文献 | Structure-based design of a novel inhibitor of the ZIKA virus NS2B/NS3 protease. Bioorg.Chem., 128, 2022
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7VXX
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![BU of 7vxx by Molmil](/molmil-images/mine/7vxx) | Zika virus NS2B/NS3 protease bZipro(C143S) in complex with 4-amino benzamidine | 分子名称: | P-AMINO BENZAMIDINE, Serine protease NS3, Serine protease subunit NS2B | 著者 | Xiong, Y.C, Cheng, F, Zhang, J.Y, Su, H.X, Hu, H.C, Zou, Y, Li, M.J, Xu, Y.C. | 登録日 | 2021-11-13 | 公開日 | 2022-09-14 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-based design of a novel inhibitor of the ZIKA virus NS2B/NS3 protease. Bioorg.Chem., 128, 2022
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7X6J
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![BU of 7x6j by Molmil](/molmil-images/mine/7x6j) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | 分子名称: | 3C-like proteinase, quinoline-2-carboxylic acid | 著者 | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | 登録日 | 2022-03-07 | 公開日 | 2022-07-06 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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7X6K
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![BU of 7x6k by Molmil](/molmil-images/mine/7x6k) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | 分子名称: | 1H-indole-2-carbaldehyde, 3C-like proteinase | 著者 | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | 登録日 | 2022-03-07 | 公開日 | 2022-07-06 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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7FCZ
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![BU of 7fcz by Molmil](/molmil-images/mine/7fcz) | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | 分子名称: | N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | 著者 | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2021-07-15 | 公開日 | 2022-01-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis. Angew.Chem.Int.Ed.Engl., 61, 2022
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7FD0
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![BU of 7fd0 by Molmil](/molmil-images/mine/7fd0) | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | 分子名称: | N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | 著者 | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2021-07-15 | 公開日 | 2022-01-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis. Angew.Chem.Int.Ed.Engl., 61, 2022
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7V3R
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![BU of 7v3r by Molmil](/molmil-images/mine/7v3r) | Crystal structure of CMET in complex with a novel inhibitor | 分子名称: | Hepatocyte growth factor receptor, ~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | 著者 | Su, H.X, Liu, Q.F, Chen, T.T, Li, M.J, Xu, Y.C. | 登録日 | 2021-08-11 | 公開日 | 2022-08-17 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery of 10H-Benzo[b]pyrido[2,3-e][1,4]oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase J.Med.Chem., 66, 2023
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7V3S
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![BU of 7v3s by Molmil](/molmil-images/mine/7v3s) | Crystal structure of CMET in complex with a novel inhibitor | 分子名称: | Hepatocyte growth factor receptor, ~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | 著者 | Su, H.X, Liu, Q.F, Chen, T.T, Li, M.J, Xu, Y.C. | 登録日 | 2021-08-11 | 公開日 | 2022-08-17 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of 10H-Benzo[b]pyrido[2,3-e][1,4]oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase J.Med.Chem., 66, 2023
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8GTV
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![BU of 8gtv by Molmil](/molmil-images/mine/8gtv) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-07 | 分子名称: | 3C-like proteinase, 4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one | 著者 | Su, H.X, Nie, T.Q, Xie, H, Li, M.J, Xu, Y.C. | 登録日 | 2022-09-08 | 公開日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Development of novel inhibitors against SARS-CoV-2 3CLpro To Be Published
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8GTW
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![BU of 8gtw by Molmil](/molmil-images/mine/8gtw) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-26 | 分子名称: | (2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide, 3C-like proteinase | 著者 | Su, H.X, Nie, T.Q, Xie, H, Li, M.J, Xu, Y.C. | 登録日 | 2022-09-08 | 公開日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Development of novel inhibitors against SARS-CoV-2 3CLpro To Be Published
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