6E21
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![BU of 6e21 by Molmil](/molmil-images/mine/6e21) | Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Kovalevsky, A, Gerlits, O.O, Taylor, S. | Deposit date: | 2018-07-10 | Release date: | 2019-04-03 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex. Sci Adv, 5, 2019
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7N8C
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![BU of 7n8c by Molmil](/molmil-images/mine/7n8c) | Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-06-14 | Release date: | 2021-06-23 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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2G69
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7N89
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7SI9
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![BU of 7si9 by Molmil](/molmil-images/mine/7si9) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-10-12 | Release date: | 2021-10-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7S4B
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7S3S
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7S3K
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7JUN
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5EBJ
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![BU of 5ebj by Molmil](/molmil-images/mine/5ebj) | Joint X-ray/neutron structure of reversibly photoswitching chromogenic protein, Dathail | Descriptor: | photoswitching chromogenic protein | Authors: | Kovalevsky, A.Y, Langan, P.S, Bradbury, A.R.M. | Deposit date: | 2015-10-19 | Release date: | 2016-04-06 | Last modified: | 2023-11-15 | Method: | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | Cite: | Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail. J.Mol.Biol., 428, 2016
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7LB7
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![BU of 7lb7 by Molmil](/molmil-images/mine/7lb7) | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A.Y, Kneller, D.W, Coates, L. | Deposit date: | 2021-01-07 | Release date: | 2021-01-20 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography. J.Med.Chem., 64, 2021
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8V8E
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![BU of 8v8e by Molmil](/molmil-images/mine/8v8e) | Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV) | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, peptide | Authors: | Kovalevsky, A, Coates, L. | Deposit date: | 2023-12-05 | Release date: | 2024-05-29 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease. J.Mol.Biol., 436, 2024
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8V7W
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8V7T
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8V8G
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![BU of 8v8g by Molmil](/molmil-images/mine/8v8g) | Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-196) in complex with ensitrelvir (ESV) | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Kovalevsky, A, Coates, L. | Deposit date: | 2023-12-05 | Release date: | 2024-05-29 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease. J.Mol.Biol., 436, 2024
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5E5K
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![BU of 5e5k by Molmil](/molmil-images/mine/5e5k) | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | Authors: | Kovalevsky, A.Y, Das, A. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016
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7LTJ
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![BU of 7ltj by Molmil](/molmil-images/mine/7ltj) | Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-02-19 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J.Chem.Inf.Model., 62, 2022
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6U37
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![BU of 6u37 by Molmil](/molmil-images/mine/6u37) | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | Deposit date: | 2019-08-21 | Release date: | 2020-02-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase. J.Biol.Chem., 295, 2020
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8GFO
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8GFU
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8GFR
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![BU of 8gfr by Molmil](/molmil-images/mine/8gfr) | Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with NBH2 | Descriptor: | (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Kovalevsky, A, Coates, L. | Deposit date: | 2023-03-08 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors. J.Biol.Chem., 299, 2023
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8GFK
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8GFN
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![BU of 8gfn by Molmil](/molmil-images/mine/8gfn) | Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with BBH1 | Descriptor: | (1R,2S,5S)-N-{(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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 | Authors: | Kovalevsky, A, Coates, L. | Deposit date: | 2023-03-08 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors. J.Biol.Chem., 299, 2023
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6U34
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![BU of 6u34 by Molmil](/molmil-images/mine/6u34) | Binary complex of native hAChE with oxime reactivator RS194B | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | Deposit date: | 2019-08-21 | Release date: | 2020-02-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase. J.Biol.Chem., 295, 2020
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8FIG
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![BU of 8fig by Molmil](/molmil-images/mine/8fig) | |