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5SAG
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BU of 5sag by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-1605072
Descriptor: 3-(1H-imidazol-2-yl)propan-1-amine, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SAA
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BU of 5saa by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z319891284
Descriptor: 3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole, CITRIC ACID, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.239 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SA4
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BU of 5sa4 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z239136710
Descriptor: N-(5-methyl-1H-pyrazol-3-yl)acetamide, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.046 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SA9
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BU of 5sa9 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2697514548
Descriptor: 1-methylindazole-3-carboxamide, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SA8
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BU of 5sa8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z68299550
Descriptor: 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.298 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SAD
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BU of 5sad by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z425449682
Descriptor: (3-phenyl-1,2-oxazol-5-yl)methylazanium, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.961 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SA6
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BU of 5sa6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2856434783
Descriptor: N-benzyl-1-(4-fluorophenyl)methanamine, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.517 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SAB
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BU of 5sab by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z31504642
Descriptor: 2-methoxy-N-phenylacetamide, CITRIC ACID, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.486 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SAE
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BU of 5sae by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z3219959731
Descriptor: CITRIC ACID, Uridylate-specific endoribonuclease, pyridazin-3(2H)-one
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5SAH
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BU of 5sah by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-100112
Descriptor: 2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one, Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
Deposit date:2021-05-19
Release date:2021-06-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5RMA
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BU of 5rma by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z321318226
Descriptor: Helicase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RH3
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BU of 5rh3 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1264525706 (Mpro-x2649)
Descriptor: (2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-15
Release date:2020-05-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RLM
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BU of 5rlm by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1650168321
Descriptor: Helicase, N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.858 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RM3
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BU of 5rm3 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1745658474
Descriptor: 2-(trifluoromethyl)pyrimidine-5-carboxamide, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RMG
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BU of 5rmg by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285675722
Descriptor: 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.115 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5R4M
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BU of 5r4m by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000513a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, ...
Authors:Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-24
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:PanDDA analysis group deposition
To Be Published
5RED
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BU of 5red by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434865
Descriptor: 3C-like proteinase, 4-[2-(phenylsulfanyl)ethyl]morpholine, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REE
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BU of 5ree by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426
Descriptor: (2R,3R)-1-benzyl-2-methylpiperidin-3-ol, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REW
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BU of 5rew by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102275
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REU
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BU of 5reu by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395
Descriptor: 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF5
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BU of 5rf5 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z3241250482
Descriptor: 1,1-bis(oxidanylidene)thietan-3-ol, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFA
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BU of 5rfa by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210
Descriptor: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFP
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BU of 5rfp by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102190
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFN
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BU of 5rfn by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102868
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RG1
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BU of 5rg1 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00024905
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-18
Release date:2020-04-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020

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PDB entries from 2024-06-12

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