4AU8
 
 | | Crystal structure of compound 4a in complex with cdk5, showing an unusual binding mode to the hinge region via a water molecule | | Descriptor: | 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide, CYCLIN-DEPENDENT KINASE 5, IMIDAZOLE, ... | | Authors: | Malmstrom, J, Viklund, J, Slivo, C, Costa, A, Maudet, M, Sandelin, C, Hiller, G, Olsson, L.L, Aagaard, A, Geschwindner, S, Xue, Y, Vasange, M. | | Deposit date: | 2012-05-14 | | Release date: | 2013-03-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Structure-Activity Relationship of 4-(1,3-Benzothiazol-2-Yl)-Thiophene-2-Sulfonamides as Cyclin-Dependent Kinase 5 (Cdk5)/P25 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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6I1S
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 | | Descriptor: | (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione, 1,2-ETHANEDIOL, Activin receptor type-1, ... | | Authors: | Williams, E.P, Pinkas, D.M, Fortin, J, Newman, J.A, Bradshaw, W.J, Mahajan, P, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-10-30 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Mutant ACVR1 Arrests Glial Cell Differentiation to Drive Tumorigenesis in Pediatric Gliomas.
Cancer Cell, 37, 2020
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4LI5
 | | EGFR-K IN COMPLEX WITH N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl] Prop-2-enamide | | Descriptor: | Epidermal growth factor receptor, N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide, SODIUM ION | | Authors: | Debreczeni, J.E, Seiffert, G.B, Kiefersauer, R, Augustin, M, Nagel, S, Ward, R, Anderton, M, Ashton, S, Bethel, P, Box, M, Butterworth, S, Colclough, N, Chroley, C, Chuaqui, C, Cross, D, Eberlein, C, Finlay, R, Hill, G, Grist, M, Klinowska, T, Lane, C, Martin, S, Orme, J, Smith, P, Wang, F, Waring, M. | | Deposit date: | 2013-07-02 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structure- and Reactivity-Based Development of Covalent Inhibitors of the Activating and Gatekeeper Mutant Forms of the Epidermal Growth Factor Receptor (EGFR).
J.Med.Chem., 56, 2013
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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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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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6XB2
 | | Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design | | Descriptor: | 1-ETHYL-PYRROLIDINE-2,5-DIONE, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Kneller, D.W, Kovalevsky, A, Coates, L. | | Deposit date: | 2020-06-05 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M pro : insights into enzyme mechanism and drug design.
Iucrj, 7, 2020
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6XQS
 | | Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease 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: | Kneller, D.W, Kovalevsky, A, Coates, L. | | Deposit date: | 2020-07-10 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.
Structure, 28, 2020
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6XQU
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6XHU
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6XCH
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6XQT
 | | Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Narlaprevir | | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kneller, D.W, Kovalevsky, A, Coates, L. | | Deposit date: | 2020-07-10 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.
Structure, 28, 2020
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8EUA
 | | Structure of SARS-CoV2 PLpro bound to a covalent inhibitor | | Descriptor: | Papain-like protease nsp3, SULFATE ION, ZINC ION, ... | | Authors: | Mathews, I.I, Pokhrel, S, Wakatsuki, S. | | Deposit date: | 2022-10-18 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2.
Nat Commun, 14, 2023
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7TEH
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-05 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TFR
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | | Descriptor: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-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 | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TDU
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-03 | | Release date: | 2022-03-02 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7JUN
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7TWF
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7TWR
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7TWQ
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7TWP
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7TWI
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7TWG
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7TX5
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7TWS
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7TWJ
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