3LVK
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![BU of 3lvk by Molmil](/molmil-images/mine/3lvk) | Crystal Structure of E.coli IscS-TusA complex (form 2) | Descriptor: | Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE, Sulfurtransferase tusA | Authors: | Shi, R, Proteau, A, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2010-02-22 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.442 Å) | Cite: | Structural basis for Fe-S cluster assembly and tRNA thiolation mediated by IscS protein-protein interactions. Plos Biol., 8, 2010
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6KZC
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![BU of 6kzc by Molmil](/molmil-images/mine/6kzc) | crystal structure of TRKc in complex with 3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-N-(3-((4- methylpiperazin-1-yl)methyl)-5- (trifluoromethyl)phenyl)benzamide | Descriptor: | 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide, NT-3 growth factor receptor | Authors: | Zhang, Z.M, Wang, Y. | Deposit date: | 2019-09-23 | Release date: | 2019-10-09 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis and biological evaluation of 3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methylbenzamides as potent and selective pan-tropomyosin receptor kinase (TRK) inhibitors. Eur.J.Med.Chem., 179, 2019
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3LVM
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![BU of 3lvm by Molmil](/molmil-images/mine/3lvm) | Crystal Structure of E.coli IscS | Descriptor: | Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Shi, R, Proteau, A, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2010-02-22 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis for Fe-S cluster assembly and tRNA thiolation mediated by IscS protein-protein interactions. Plos Biol., 8, 2010
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6KZD
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![BU of 6kzd by Molmil](/molmil-images/mine/6kzd) | Crystal structure of TRKc in complex with 3-((6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl)ethynyl)- N-(3-isopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-2- methylbenzamide | Descriptor: | 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide, NT-3 growth factor receptor, PHOSPHATE ION | Authors: | Wang, Y, Zhang, Z.M. | Deposit date: | 2019-09-23 | Release date: | 2019-10-09 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.708 Å) | Cite: | Design, synthesis and biological evaluation of 3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methylbenzamides as potent and selective pan-tropomyosin receptor kinase (TRK) inhibitors. Eur.J.Med.Chem., 179, 2019
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6J11
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![BU of 6j11 by Molmil](/molmil-images/mine/6j11) | MERS-CoV spike N-terminal domain and 7D10 scFv complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-terminal domain of Spike glycoprotein, ... | Authors: | Zhou, H, Zhang, S, Zhang, S, Tang, W, Wang, X. | Deposit date: | 2018-12-27 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural definition of a neutralization epitope on the N-terminal domain of MERS-CoV spike glycoprotein. Nat Commun, 10, 2019
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5IMX
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![BU of 5imx by Molmil](/molmil-images/mine/5imx) | |
3LVJ
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![BU of 3lvj by Molmil](/molmil-images/mine/3lvj) | Crystal Structure of E.coli IscS-TusA complex (form 1) | Descriptor: | Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE, Sulfurtransferase tusA | Authors: | Shi, R, Proteau, A, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2010-02-22 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.435 Å) | Cite: | Structural basis for Fe-S cluster assembly and tRNA thiolation mediated by IscS protein-protein interactions. Plos Biol., 8, 2010
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3KKK
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5TJX
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![BU of 5tjx by Molmil](/molmil-images/mine/5tjx) | Structure of human plasma kallikrein | Descriptor: | (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one, PHOSPHATE ION, Plasma kallikrein | Authors: | Partridge, J.R, Choy, R.M, Li, Z. | Deposit date: | 2016-10-05 | Release date: | 2016-12-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.408 Å) | Cite: | Structure-Guided Design of Novel, Potent, and Selective Macrocyclic Plasma Kallikrein Inhibitors. ACS Med Chem Lett, 8, 2017
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7QUB
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![BU of 7qub by Molmil](/molmil-images/mine/7qub) | EV-A71-3Cpro in complex with inhibitor MG78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-01-17 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7QG5
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![BU of 7qg5 by Molmil](/molmil-images/mine/7qg5) | IRAK4 in complex with inhibitor | Descriptor: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QL8
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![BU of 7ql8 by Molmil](/molmil-images/mine/7ql8) | SARS-COV2 Main Protease in complex with inhibitor MG78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2021-12-19 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.807 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7QG2
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![BU of 7qg2 by Molmil](/molmil-images/mine/7qg2) | IRAK4 in complex with inhibitor | Descriptor: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.031 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG3
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![BU of 7qg3 by Molmil](/molmil-images/mine/7qg3) | IRAK4 in complex with inhibitor | Descriptor: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG1
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![BU of 7qg1 by Molmil](/molmil-images/mine/7qg1) | IRAK4 in complex with inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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5HE5
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![BU of 5he5 by Molmil](/molmil-images/mine/5he5) | |
5HDV
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![BU of 5hdv by Molmil](/molmil-images/mine/5hdv) | |
5HE7
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![BU of 5he7 by Molmil](/molmil-images/mine/5he7) | BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | Descriptor: | (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1 | Authors: | Orth, P. | Deposit date: | 2016-01-05 | Release date: | 2016-03-16 | Last modified: | 2016-04-27 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
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6ONY
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![BU of 6ony by Molmil](/molmil-images/mine/6ony) | BRD2_Bromodomain1 complex with inhibitor 744 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Longenecker, K.L, Bigelow, L. | Deposit date: | 2019-04-22 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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5HDZ
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![BU of 5hdz by Molmil](/molmil-images/mine/5hdz) | |
5HD0
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![BU of 5hd0 by Molmil](/molmil-images/mine/5hd0) | |
5HDU
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![BU of 5hdu by Molmil](/molmil-images/mine/5hdu) | |
5HDX
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![BU of 5hdx by Molmil](/molmil-images/mine/5hdx) | |
5HE4
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![BU of 5he4 by Molmil](/molmil-images/mine/5he4) | BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | Descriptor: | (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Orth, P. | Deposit date: | 2016-01-05 | Release date: | 2016-03-16 | Last modified: | 2016-04-27 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
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3D34
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![BU of 3d34 by Molmil](/molmil-images/mine/3d34) | Structure of the F-spondin domain of mindin | Descriptor: | CALCIUM ION, NICKEL (II) ION, Spondin-2 | Authors: | Li, Y, Mariuzza, R.A. | Deposit date: | 2008-05-09 | Release date: | 2009-02-17 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of the F-spondin domain of mindin, an integrin ligand and pattern recognition molecule. Embo J., 28, 2009
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