6YEK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yek by Molmil](/molmil-images/mine/6yek) | Crystal structure of human NEMO apo form | Descriptor: | Inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase gamma, isoform CRA_b | Authors: | Garcia-Pardo, J, Akutsu, M, Busse, P, Skenderovic, A, Maculins, T, Dikic, I. | Deposit date: | 2020-03-25 | Release date: | 2021-03-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Discovery of Protein-Protein Interaction Inhibitors by Integrating Protein Engineering and Chemical Screening Platforms. Cell Chem Biol, 27, 2020
|
|
4LIQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4liq by Molmil](/molmil-images/mine/4liq) | Structure of the extracellular domain of human CSF-1 receptor in complex with the Fab fragment of RG7155 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab fragment RG7155 heavy chain, Fab fragment RG7155 light chain, ... | Authors: | Benz, J, Gorr, I.H, Hertenberger, H, Ries, C.H. | Deposit date: | 2013-07-03 | Release date: | 2014-06-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Targeting tumor-associated macrophages with anti-CSF-1R antibody reveals a strategy for cancer therapy Cancer Cell, 25, 2014
|
|
4JU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ju7 by Molmil](/molmil-images/mine/4ju7) | Crystal structure of hcv ns5b polymerase in complex with compound 24 | Descriptor: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION | Authors: | Coulombe, R. | Deposit date: | 2013-03-24 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4JU3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ju3 by Molmil](/molmil-images/mine/4ju3) | Crystal structure of hcv ns5b polymerase in complex with compound 8 | Descriptor: | 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid, Genome polyprotein, MAGNESIUM ION | Authors: | Coulombe, R. | Deposit date: | 2013-03-24 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4JU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ju6 by Molmil](/molmil-images/mine/4ju6) | Crystal structure of hcv ns5b polymerase in complex with compound 24 | Descriptor: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION | Authors: | Coulombe, R. | Deposit date: | 2013-03-24 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4JU4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ju4 by Molmil](/molmil-images/mine/4ju4) | Crystal structure of hcv ns5b polymerase in complex with compound 22 | Descriptor: | 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION | Authors: | Coulombe, R. | Deposit date: | 2013-03-24 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
|
|
7BE7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7be7 by Molmil](/molmil-images/mine/7be7) | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
|
|
7BGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bgp by Molmil](/molmil-images/mine/7bgp) | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in absence of DTT. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2021-01-08 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
|
|
7BB2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bb2 by Molmil](/molmil-images/mine/7bb2) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(1)) | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-12-16 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
|
|
7B3E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b3e by Molmil](/molmil-images/mine/7b3e) | Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | Descriptor: | 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-11-30 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen. Acs Pharmacol Transl Sci, 4, 2021
|
|
7ALI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ali by Molmil](/molmil-images/mine/7ali) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)). | Descriptor: | 3C-like proteinase | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P. | Deposit date: | 2020-10-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
|
|
7ALH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7alh by Molmil](/molmil-images/mine/7alh) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup C2). | Descriptor: | 3C-like proteinase | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P. | Deposit date: | 2020-10-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
|
|
8P57
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p57 by Molmil](/molmil-images/mine/8p57) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P55
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p55 by Molmil](/molmil-images/mine/8p55) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P5A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p5a by Molmil](/molmil-images/mine/8p5a) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P87
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p87 by Molmil](/molmil-images/mine/8p87) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-31 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p56 by Molmil](/molmil-images/mine/8p56) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar X77. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P5C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p5c by Molmil](/molmil-images/mine/8p5c) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p54 by Molmil](/molmil-images/mine/8p54) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar MG-132. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p5b by Molmil](/molmil-images/mine/8p5b) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer S. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P58
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p58 by Molmil](/molmil-images/mine/8p58) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer R. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P86
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p86 by Molmil](/molmil-images/mine/8p86) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM MG-132, from an "old" crystal. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-31 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
7Q5F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q5f by Molmil](/molmil-images/mine/7q5f) | Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2021-11-03 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route. Eur.J.Med.Chem., 244, 2022
|
|
7Q5E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q5e by Molmil](/molmil-images/mine/7q5e) | Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | 3C-like proteinase, CHLORIDE ION, SODIUM ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2021-11-03 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route. Eur.J.Med.Chem., 244, 2022
|
|
3MWV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3mwv by Molmil](/molmil-images/mine/3mwv) | Crystal structure of HCV NS5B polymerase | Descriptor: | Genome polyprotein | Authors: | Coulombe, R. | Deposit date: | 2010-05-06 | Release date: | 2010-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Importance of ligand bioactive conformation in the discovery of potent indole-diamide inhibitors of the hepatitis C virus NS5B. J.Am.Chem.Soc., 132, 2010
|
|