7S74
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7S6Z
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![BU of 7s6z by Molmil](/molmil-images/mine/7s6z) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7S73
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![BU of 7s73 by Molmil](/molmil-images/mine/7s73) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 | Descriptor: | (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name), 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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5H09
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![BU of 5h09 by Molmil](/molmil-images/mine/5h09) | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate | Descriptor: | Tyrosine-protein kinase HCK, ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | Deposit date: | 2016-10-04 | Release date: | 2017-10-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.945 Å) | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen. Bioorg. Med. Chem., 25, 2017
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5H0B
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![BU of 5h0b by Molmil](/molmil-images/mine/5h0b) | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate, Tyrosine-protein kinase HCK | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | Deposit date: | 2016-10-04 | Release date: | 2017-10-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen. Bioorg. Med. Chem., 25, 2017
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5H0H
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![BU of 5h0h by Molmil](/molmil-images/mine/5h0h) | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide, Tyrosine-protein kinase HCK | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | Deposit date: | 2016-10-04 | Release date: | 2017-10-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen. Bioorg. Med. Chem., 25, 2017
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8EAE
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5H0E
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![BU of 5h0e by Molmil](/molmil-images/mine/5h0e) | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide, Tyrosine-protein kinase HCK | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | Deposit date: | 2016-10-04 | Release date: | 2017-10-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen. Bioorg. Med. Chem., 25, 2017
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8ECC
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5N6I
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![BU of 5n6i by Molmil](/molmil-images/mine/5n6i) | Crystal structure of mouse cGAS in complex with 39 bp DNA | Descriptor: | Cyclic GMP-AMP synthase, DNA (36-MER), DNA (37-MER), ... | Authors: | Andreeva, L, Kostrewa, D, Hopfner, K.-P. | Deposit date: | 2017-02-15 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | cGAS senses long and HMGB/TFAM-bound U-turn DNA by forming protein-DNA ladders. Nature, 549, 2017
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5H0G
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![BU of 5h0g by Molmil](/molmil-images/mine/5h0g) | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide, Tyrosine-protein kinase HCK | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | Deposit date: | 2016-10-04 | Release date: | 2017-10-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen. Bioorg. Med. Chem., 25, 2017
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6Y5E
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![BU of 6y5e by Molmil](/molmil-images/mine/6y5e) | Structure of human cGAS (K394E) bound to the nucleosome (focused refinement of cGAS-NCP subcomplex) | Descriptor: | Cyclic GMP-AMP synthase, DNA (153-MER), Histone H2A type 2-C, ... | Authors: | Pathare, G.R, Cavadini, S, Kempf, G, Thoma, N.H. | Deposit date: | 2020-02-25 | Release date: | 2020-09-23 | Last modified: | 2020-12-09 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | Structural mechanism of cGAS inhibition by the nucleosome. Nature, 587, 2020
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7OH4
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![BU of 7oh4 by Molmil](/molmil-images/mine/7oh4) | Cryo-EM structure of Drs2p-Cdc50p in the E1 state with PI4P and Mg2+ bound | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Timcenko, M, Dieudonne, T, Montigny, C, Boesen, T, Lyons, J.A, Lenoir, G, Nissen, P. | Deposit date: | 2021-05-09 | Release date: | 2021-06-09 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis of substrate-independent phosphorylation in a P4-ATPase lipid flippase J.Mol.Biol., 2021
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7OH7
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![BU of 7oh7 by Molmil](/molmil-images/mine/7oh7) | Cryo-EM structure of Drs2p-Cdc50p in the E1-AMPPCP state with PI4P bound | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cell division control protein 50, ... | Authors: | Timcenko, M, Dieudonne, T, Montigny, C, Boesen, T, Lyons, J.A, Lenoir, G, Nissen, P. | Deposit date: | 2021-05-09 | Release date: | 2021-06-09 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural basis of substrate-independent phosphorylation in a P4-ATPase lipid flippase J.Mol.Biol., 2021
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7OH6
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![BU of 7oh6 by Molmil](/molmil-images/mine/7oh6) | Cryo-EM structure of Drs2p-Cdc50p in the [PS]E2-AlFx state | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Timcenko, M, Dieudonne, T, Montigny, C, Boesen, T, Lyons, J.A, Lenoir, G, Nissen, P. | Deposit date: | 2021-05-09 | Release date: | 2021-06-09 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis of substrate-independent phosphorylation in a P4-ATPase lipid flippase J.Mol.Biol., 2021
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7NT4
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![BU of 7nt4 by Molmil](/molmil-images/mine/7nt4) | X-ray structure of SCoV2-PLpro in complex with small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, Non-structural protein 3, PROFLAVIN, ... | Authors: | Napolitano, V, Mourao, A, Bostock, M, Matsuda, A, Czarna, A, Popowicz, G.M. | Deposit date: | 2021-03-09 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Acriflavine, a clinically approved drug, inhibits SARS-CoV-2 and other betacoronaviruses. Cell Chem Biol, 29, 2022
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7P01
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![BU of 7p01 by Molmil](/molmil-images/mine/7p01) | Structure of the maltase BaAG2 from Blastobotrys adeninivorans in complex with acarbose | Descriptor: | 1-methylpyrrolidin-2-one, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, BaAG2, ... | Authors: | Ernits, K, Visnapuu, T, Persson, K. | Deposit date: | 2021-06-29 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural Insight into a Yeast Maltase-The Ba AG2 from Blastobotrys adeninivorans with Transglycosylating Activity. J Fungi (Basel), 7, 2021
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7P07
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![BU of 7p07 by Molmil](/molmil-images/mine/7p07) | Structure of the maltase BaAG2 from Blastobotrys adeninivorans in complex with glucose | Descriptor: | 1-methylpyrrolidin-2-one, BaAG2, CALCIUM ION, ... | Authors: | Ernits, K, Visnapuu, T, Persson, K. | Deposit date: | 2021-06-29 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structural Insight into a Yeast Maltase-The Ba AG2 from Blastobotrys adeninivorans with Transglycosylating Activity. J Fungi (Basel), 7, 2021
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7OH5
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![BU of 7oh5 by Molmil](/molmil-images/mine/7oh5) | Cryo-EM structure of Drs2p-Cdc50p in the E1-AlFx-ADP state | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Timcenko, M, Dieudonne, T, Montigny, C, Boesen, T, Lyons, J.A, Lenoir, G, Nissen, P. | Deposit date: | 2021-05-09 | Release date: | 2021-06-09 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis of substrate-independent phosphorylation in a P4-ATPase lipid flippase J.Mol.Biol., 2021
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3VSV
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![BU of 3vsv by Molmil](/molmil-images/mine/3vsv) | The complex structure of XylC with xylose | Descriptor: | Xylosidase, alpha-D-xylopyranose, beta-D-xylopyranose | Authors: | Huang, C.H, Sun, Y, Ko, T.P, Ma, Y, Chen, C.C, Zheng, Y, Chan, H.C, Pang, X, Wiegel, J, Shao, W, Guo, R.T. | Deposit date: | 2012-05-09 | Release date: | 2013-02-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | The substrate/product-binding modes of a novel GH120 beta-xylosidase (XylC) from Thermoanaerobacterium saccharolyticum JW/SL-YS485 Biochem.J., 448, 2012
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8A28
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4XFU
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![BU of 4xfu by Molmil](/molmil-images/mine/4xfu) | Structure of IL-18 SER Mutant V | Descriptor: | Interleukin-18 | Authors: | Krumm, B.E, Meng, X, Xiang, Y, Deng, J. | Deposit date: | 2014-12-29 | Release date: | 2015-06-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystallization of interleukin-18 for structure-based inhibitor design. Acta Crystallogr.,Sect.F, 71, 2015
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4XFT
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![BU of 4xft by Molmil](/molmil-images/mine/4xft) | Structure of IL-18 SER Mutant III | Descriptor: | DIMETHYL SULFOXIDE, Interleukin-18 | Authors: | Krumm, B.E, Meng, X, Xiang, Y, Deng, J. | Deposit date: | 2014-12-29 | Release date: | 2015-06-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallization of interleukin-18 for structure-based inhibitor design. Acta Crystallogr.,Sect.F, 71, 2015
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4XFS
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![BU of 4xfs by Molmil](/molmil-images/mine/4xfs) | Structure of IL-18 SER Mutant I | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Interleukin-18 | Authors: | Krumm, B.E, Meng, X, Xiang, Y, Deng, J. | Deposit date: | 2014-12-28 | Release date: | 2015-06-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Crystallization of interleukin-18 for structure-based inhibitor design. Acta Crystallogr.,Sect.F, 71, 2015
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3VC8
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![BU of 3vc8 by Molmil](/molmil-images/mine/3vc8) | Crystal structure of the C-terminal cytoplasmic domain of non-structural protein 4 from mouse hepatitis virus A59 | Descriptor: | RNA-directed RNA polymerase | Authors: | Xu, X, Lou, Z, Ma, Y, Chen, X, Yang, Z, Tong, X, Zhao, Q, Xu, Y, Deng, H, Bartlam, M, Rao, Z. | Deposit date: | 2012-01-03 | Release date: | 2012-01-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of the C-terminal cytoplasmic domain of non-structural protein 4 from mouse hepatitis virus A59. Plos One, 4, 2009
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