7RVW
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![BU of 7rvw by Molmil](/molmil-images/mine/7rvw) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 | Descriptor: | 3C-like proteinase, benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVU
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![BU of 7rvu by Molmil](/molmil-images/mine/7rvu) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RW1
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7RVV
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![BU of 7rvv by Molmil](/molmil-images/mine/7rvv) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI22 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVZ
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![BU of 7rvz by Molmil](/molmil-images/mine/7rvz) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI26 | Descriptor: | 3C-like proteinase, O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVQ
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![BU of 7rvq by Molmil](/molmil-images/mine/7rvq) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVP
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![BU of 7rvp by Molmil](/molmil-images/mine/7rvp) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI14 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVX
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![BU of 7rvx by Molmil](/molmil-images/mine/7rvx) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24 | Descriptor: | 3C-like proteinase, benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVN
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![BU of 7rvn by Molmil](/molmil-images/mine/7rvn) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVY
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![BU of 7rvy by Molmil](/molmil-images/mine/7rvy) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI25 | Descriptor: | 3C-like proteinase, O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVT
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![BU of 7rvt by Molmil](/molmil-images/mine/7rvt) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI20 | Descriptor: | 3C-like proteinase, N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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4I0S
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![BU of 4i0s by Molmil](/molmil-images/mine/4i0s) | |
5UC4
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![BU of 5uc4 by Molmil](/molmil-images/mine/5uc4) | Hsp90b N-terminal domain with inhibitors | Descriptor: | 5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Deng, J, Peng, S, Balch, M, Matts, R. | Deposit date: | 2016-12-21 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor. Nat Commun, 9, 2018
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4I0R
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![BU of 4i0r by Molmil](/molmil-images/mine/4i0r) | Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide | Descriptor: | N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | Authors: | Kuglstatter, A, Villasenor, A.G. | Deposit date: | 2012-11-19 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors. J.Med.Chem., 56, 2013
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4I0T
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![BU of 4i0t by Molmil](/molmil-images/mine/4i0t) | Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide | Descriptor: | N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | Authors: | Kuglstatter, A, Slade, M. | Deposit date: | 2012-11-19 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors. J.Med.Chem., 56, 2013
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4G1N
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![BU of 4g1n by Molmil](/molmil-images/mine/4g1n) | PKM2 in complex with an activator | Descriptor: | MAGNESIUM ION, N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide, OXALATE ION, ... | Authors: | Kung, C, Hixon, J, Dang, L, DeLaBarre, B, Qian, K.C. | Deposit date: | 2012-07-10 | Release date: | 2012-10-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Small Molecule Activation of PKM2 in Cancer Cells Induces Serine Auxotrophy. Chem.Biol., 19, 2012
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5UCI
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![BU of 5uci by Molmil](/molmil-images/mine/5uci) | Hsp90b N-terminal domain with inhibitors | Descriptor: | (2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | Deposit date: | 2016-12-22 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor. Nat Commun, 9, 2018
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5UCH
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![BU of 5uch by Molmil](/molmil-images/mine/5uch) | Hsp90b N-terminal domain with inhibitors | Descriptor: | 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | Deposit date: | 2016-12-22 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.654 Å) | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor. Nat Commun, 9, 2018
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6JX1
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![BU of 6jx1 by Molmil](/molmil-images/mine/6jx1) | Crystal structure of Formate dehydrogenase mutant V198I/C256I/P260S/E261P/S381N/S383F from Pseudomonas sp. 101 | Descriptor: | Formate dehydrogenase, GLYCEROL | Authors: | Feng, Y, Xue, S, Guo, X, Zhao, Z. | Deposit date: | 2019-04-21 | Release date: | 2020-05-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.233 Å) | Cite: | Structure-Guided Design of Formate Dehydrogenase for Regeneration of a Non-Natural Redox Cofactor. Chemistry, 26, 2020
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6JUK
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![BU of 6juk by Molmil](/molmil-images/mine/6juk) | Crystal structure of Formate dehydrogenase mutant C256I/E261P/S381I from Pseudomonas sp. 101 in complex with non-natural cofactor Nicotinamide Cytosine Dinucleotide | Descriptor: | Formate dehydrogenase, GLYCEROL, [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Feng, Y, Xue, S, Guo, X, Zhao, Z. | Deposit date: | 2019-04-14 | Release date: | 2020-05-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.293 Å) | Cite: | Structure-Guided Design of Formate Dehydrogenase for Regeneration of a Non-Natural Redox Cofactor. Chemistry, 26, 2020
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6JWG
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![BU of 6jwg by Molmil](/molmil-images/mine/6jwg) | Crystal structure of Formate dehydrogenase mutant C256I/E261P/S381I from Pseudomonas sp. 101 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Formate dehydrogenase, GLYCEROL | Authors: | Feng, Y, Guo, X, Xue, S, Zhao, Z. | Deposit date: | 2019-04-20 | Release date: | 2020-05-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.081 Å) | Cite: | Structure-Guided Design of Formate Dehydrogenase for Regeneration of a Non-Natural Redox Cofactor. Chemistry, 26, 2020
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5UCJ
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![BU of 5ucj by Molmil](/molmil-images/mine/5ucj) | Hsp90b N-terminal domain with inhibitors | Descriptor: | (5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-beta | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | Deposit date: | 2016-12-22 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.693 Å) | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor. Nat Commun, 9, 2018
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5I89
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![BU of 5i89 by Molmil](/molmil-images/mine/5i89) | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I83
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![BU of 5i83 by Molmil](/molmil-images/mine/5i83) | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I8B
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![BU of 5i8b by Molmil](/molmil-images/mine/5i8b) | CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5218 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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