7WOH
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![BU of 7woh by Molmil](/molmil-images/mine/7woh) | SARS-CoV-2 3CLpro | Descriptor: | (2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide, 3C-like proteinase | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-21 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7WO1
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![BU of 7wo1 by Molmil](/molmil-images/mine/7wo1) | Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific protein-ligand interactions | Descriptor: | 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-20 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7WO3
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![BU of 7wo3 by Molmil](/molmil-images/mine/7wo3) | SARS-CoV-2 3CLpro | Descriptor: | (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide, 3C-like proteinase | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-20 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7WO2
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![BU of 7wo2 by Molmil](/molmil-images/mine/7wo2) | SARS-CoV-2 3CLPro Peptidomimetic Inhibitor TPM5 | Descriptor: | 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-20 | Release date: | 2022-12-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7XYD
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![BU of 7xyd by Molmil](/molmil-images/mine/7xyd) | Crystal structure of TMPRSS2 in complex with Nafamostat | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | Authors: | Wang, H, Liu, X, Duan, Y, Liu, X, Sun, L, Yang, H. | Deposit date: | 2022-06-01 | Release date: | 2023-12-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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7Y0F
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![BU of 7y0f by Molmil](/molmil-images/mine/7y0f) | Crystal structure of TMPRSS2 in complex with UK-371804 | Descriptor: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H. | Deposit date: | 2022-06-04 | Release date: | 2023-12-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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7Y0E
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![BU of 7y0e by Molmil](/molmil-images/mine/7y0e) | Crystal structure of TMPRSS2 in complex with Camostat | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | Authors: | Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H. | Deposit date: | 2022-06-04 | Release date: | 2023-12-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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6CU7
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![BU of 6cu7 by Molmil](/molmil-images/mine/6cu7) | Alpha Synuclein fibril formed by full length protein - Rod Polymorph | Descriptor: | Alpha-synuclein | Authors: | Li, B, Hatami, A, Ge, P, Murray, K.A, Sheth, P, Zhang, M, Nair, G, Sawaya, M.R, Zhu, C, Broad, M, Shin, W.S, Ye, S, John, V, Eisenberg, D.S, Zhou, Z.H, Jiang, L. | Deposit date: | 2018-03-23 | Release date: | 2018-09-12 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Cryo-EM of full-length alpha-synuclein reveals fibril polymorphs with a common structural kernel. Nat Commun, 9, 2018
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6CU8
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![BU of 6cu8 by Molmil](/molmil-images/mine/6cu8) | Alpha Synuclein fibril formed by full length protein - Twister Polymorph | Descriptor: | Alpha-synuclein | Authors: | Li, B, Hatami, A, Ge, P, Murray, K.A, Sheth, P, Zhang, M, Nair, G, Sawaya, M.R, Zhu, C, Broad, M, Shin, W.S, Ye, S, John, V, Eisenberg, D.S, Zhou, Z.H, Jiang, L. | Deposit date: | 2018-03-23 | Release date: | 2018-09-12 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Cryo-EM of full-length alpha-synuclein reveals fibril polymorphs with a common structural kernel. Nat Commun, 9, 2018
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7XM5
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![BU of 7xm5 by Molmil](/molmil-images/mine/7xm5) | Keap1 Kelch domain (residues 322-609) in complex with 6i | Descriptor: | Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide | Authors: | Xu, K. | Deposit date: | 2022-04-24 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides. J.Med.Chem., 65, 2022
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7XM4
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![BU of 7xm4 by Molmil](/molmil-images/mine/7xm4) | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6e | Descriptor: | Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide | Authors: | Xu, K. | Deposit date: | 2022-04-24 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides. J.Med.Chem., 65, 2022
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7XM3
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![BU of 7xm3 by Molmil](/molmil-images/mine/7xm3) | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6k | Descriptor: | Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide | Authors: | Xu, K. | Deposit date: | 2022-04-24 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides. J.Med.Chem., 65, 2022
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7XM2
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![BU of 7xm2 by Molmil](/molmil-images/mine/7xm2) | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with NXPZ-2 | Descriptor: | 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide, Kelch-like ECH-associated protein 1 | Authors: | Xu, K. | Deposit date: | 2022-04-24 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides. J.Med.Chem., 65, 2022
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8E83
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![BU of 8e83 by Molmil](/molmil-images/mine/8e83) | |
8EA2
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![BU of 8ea2 by Molmil](/molmil-images/mine/8ea2) | |
8EA1
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![BU of 8ea1 by Molmil](/molmil-images/mine/8ea1) | |