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4BJO
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BU of 4bjo by Molmil
Nitrate in the active site of PTP1b is a putative mimetic of the transition state
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Kenny, P.W, Newman, J, Peat, T.S.
Deposit date:2013-04-19
Release date:2014-02-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Nitrate in the Active Site of Protein Tyrosine Phosphatase 1B is a Putative Mimetic of the Transition State.
Acta Crystallogr.,Sect.D, 70, 2014
3HHA
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BU of 3hha by Molmil
Crystal structure of cathepsin L in complex with AZ12878478
Descriptor: ACETATE ION, Cathepsin L1, GLYCEROL, ...
Authors:Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S.
Deposit date:2009-05-15
Release date:2009-06-23
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
2BGE
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BU of 2bge by Molmil
Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors
Descriptor: 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE, PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1
Authors:Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J.
Deposit date:2004-12-21
Release date:2005-05-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2BGD
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BU of 2bgd by Molmil
Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors
Descriptor: 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ...
Authors:Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J.
Deposit date:2004-12-21
Release date:2005-05-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2IEI
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BU of 2iei by Molmil
Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone
Descriptor: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ...
Authors:Birch, A.M, Kenny, P.W, Oikonomakos, N.G, Otterbein, L, Schofield, P, Whittamore, P.R.O, Whalley, D.P, Rowsell, S, Pauptit, R, Pannifer, A, Breed, J, Minshull, C.
Deposit date:2006-09-19
Release date:2006-12-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2IEG
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BU of 2ieg by Molmil
Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone
Descriptor: (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, Glycogen phosphorylase, ...
Authors:Birch, A.M, Kenny, P.W, Oikonomakos, N.G, Otterbein, L, Schofield, P, Whittamore, P.R.O, Whalley, D.P, Rowsell, S, Pauptit, R, Pannifer, A, Breed, J, Minshull, C.
Deposit date:2006-09-19
Release date:2006-12-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
4DMX
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BU of 4dmx by Molmil
Cathepsin K inhibitor
Descriptor: (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL
Authors:Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
4DMY
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BU of 4dmy by Molmil
Cathepsin K inhibitor
Descriptor: (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ...
Authors:Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
3HWN
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BU of 3hwn by Molmil
CATHEPSIN L with AZ13010160
Descriptor: Cathepsin L1, Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
Authors:Kenny, P, Morley, A.
Deposit date:2009-06-18
Release date:2009-09-15
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Design of selective Cathepsin inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
4QH6
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BU of 4qh6 by Molmil
Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE
Descriptor: Cruzipain, N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
Authors:Fernandes, W.B, Montanari, C.A, McKerrow, J.H.
Deposit date:2014-05-27
Release date:2015-08-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.13 Å)
Cite:Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
Plos Negl Trop Dis, 9, 2015
2GJ4
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BU of 2gj4 by Molmil
Structure of rabbit muscle glycogen phosphorylase in complex with ligand
Descriptor: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ...
Authors:Otterbein, L.R, Pannifer, A.D, Tucker, J, Breed, J, Oikonomakos, N.G, Rowsell, S, Pauptit, R.A, Claire, M.
Deposit date:2006-03-30
Release date:2007-02-13
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies.
Bioorg.Med.Chem.Lett., 16, 2006
2GM9
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BU of 2gm9 by Molmil
Structure of rabbit muscle glycogen phosphorylase in complex with thienopyrrole
Descriptor: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ...
Authors:Otterbein, L.R, Pannifer, A.D, Tucker, J, Breed, J, Oikonomakos, N.G, Minshull, C, Rowsell, S, Pauptit, R.A.
Deposit date:2006-04-06
Release date:2007-02-13
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies.
Bioorg.Med.Chem.Lett., 16, 2006
7GCF
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BU of 7gcf by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-5a013bed-4 (Mpro-x10604)
Descriptor: 2-(3-chlorophenyl)-N-(5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.419 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GB1
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BU of 7gb1 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with STE-KUL-2e0d2e88-2 (Mpro-x10150)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.289 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCW
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BU of 7gcw by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NAU-LAT-445f63e5-6 (Mpro-x10800)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-benzyloxan-4-yl)-N'-(pyridin-3-yl)urea
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBG
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BU of 7gbg by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-1 (Mpro-x10329)
Descriptor: (2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.461 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBX
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BU of 7gbx by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-5a013bed-2 (Mpro-x10466)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1H-benzimidazol-1-yl)-2-(3-chlorophenyl)acetamide
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCC
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BU of 7gcc by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-95b75b4d-4 (Mpro-x10566)
Descriptor: 2-(3-cyclopropylphenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCT
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BU of 7gct by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BRU-LEF-c49414a7-1 (Mpro-x10756)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-2-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)acetamide
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.857 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GD1
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BU of 7gd1 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-58 (Mpro-x10856)
Descriptor: (2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GD7
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BU of 7gd7 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ADA-UNI-f8e79267-2 (Mpro-x10889)
Descriptor: (2R)-4-[(methanesulfonyl)amino]-2-phenyl-N-(pyridin-3-yl)butanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.509 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GDH
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BU of 7gdh by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NEU-c8f11034-6 (Mpro-x11001)
Descriptor: (3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.891 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GDN
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BU of 7gdn by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-0e996074-1 (Mpro-x11159)
Descriptor: (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.351 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GDY
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BU of 7gdy by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NOR-30067bb9-6 (Mpro-x11258)
Descriptor: (3S)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.611 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GE4
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Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-714a760b-19 (Mpro-x11318)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-amino-4-methylpyridin-3-yl)-2-(3-cyanophenyl)acetamide
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.302 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023

225158

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