8V7W
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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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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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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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6BCC
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![BU of 6bcc by Molmil](/molmil-images/mine/6bcc) | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | Deposit date: | 2017-10-20 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation. Structure, 26, 2018
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6BC9
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![BU of 6bc9 by Molmil](/molmil-images/mine/6bc9) | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | Deposit date: | 2017-10-20 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation. Structure, 26, 2018
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6BBS
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![BU of 6bbs by Molmil](/molmil-images/mine/6bbs) | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Kovalevsky, A, Aggarwal, M, McKenna, R. | Deposit date: | 2017-10-19 | Release date: | 2018-02-28 | Last modified: | 2024-03-13 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation. Structure, 26, 2018
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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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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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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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7N89
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7JUN
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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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8FIG
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6PU8
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![BU of 6pu8 by Molmil](/molmil-images/mine/6pu8) | Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Kovalevsky, A, Das, A. | Deposit date: | 2019-07-17 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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6PTP
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![BU of 6ptp by Molmil](/molmil-images/mine/6ptp) | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | Descriptor: | HIV-1 Protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide | Authors: | Kovalevsky, A, Das, A. | Deposit date: | 2019-07-16 | Release date: | 2020-06-10 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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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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