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5RFH
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BU of 5rfh by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277
Descriptor: 1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 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 (1.58 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFY
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BU of 5rfy by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974
Descriptor: 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-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:2024-10-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RH2
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BU of 5rh2 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129289650 (Mpro-x2646)
Descriptor: 2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide, 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 (1.827 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RL7
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BU of 5rl7 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364321922
Descriptor: 5-(acetylamino)-2-fluorobenzoic acid, 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 (1.89 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLN
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BU of 5rln by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364328788
Descriptor: 3-(acetylamino)-4-fluorobenzoic acid, 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 (2.147 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RM5
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BU of 5rm5 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z373768900
Descriptor: Helicase, N-(1-ethyl-1H-pyrazol-4-yl)cyclobutanecarboxamide, 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 (2.06 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RMI
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BU of 5rmi by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53860899
Descriptor: Helicase, PHOSPHATE ION, ZINC 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 (2.116 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RVY
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BU of 5rvy by Molmil
PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z437516460
Descriptor: MAGNESIUM ION, N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide, Probable 2-oxoglutarate dehydrogenase E1 component DHKTD1, ...
Authors:Bezerra, G.A, Foster, W.R, Bailey, H.J, Shrestha, L, Krojer, T, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Yue, W.W.
Deposit date:2020-10-27
Release date:2020-11-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.609 Å)
Cite:PanDDA analysis group deposition
To Be Published
5R4H
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BU of 5r4h by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000287a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF, ...
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 (1.18 Å)
Cite:PanDDA analysis group deposition
To Be Published
5REB
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BU of 5reb by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434899
Descriptor: 1-[(thiophen-3-yl)methyl]piperidin-4-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 (1.68 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGO
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BU of 5rgo by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102248 (Mpro-x0736)
Descriptor: 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one, 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:2020-04-07
Release date:2020-04-15
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RH1
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BU of 5rh1 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643)
Descriptor: 2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide, 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 (1.96 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RLF
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BU of 5rlf by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z235341991
Descriptor: Helicase, N-(2-methoxy-5-methylphenyl)glycinamide, 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 (2.235 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLU
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BU of 5rlu by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z744754722
Descriptor: 2-(thiophen-2-yl)-1H-imidazole, 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 (2.347 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RME
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BU of 5rme by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434
Descriptor: 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, 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 (2.23 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RE8
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BU of 5re8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2737076969
Descriptor: 1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine, 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 (1.81 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REN
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BU of 5ren by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102425
Descriptor: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one, 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:2024-10-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF2
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BU of 5rf2 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741969146
Descriptor: 1-azanylpropylideneazanium, 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 (1.53 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RVX
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BU of 5rvx by Molmil
PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z804566442
Descriptor: 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide, MAGNESIUM ION, Probable 2-oxoglutarate dehydrogenase E1 component DHKTD1, ...
Authors:Bezerra, G.A, Foster, W.R, Bailey, H.J, Shrestha, L, Krojer, T, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Yue, W.W.
Deposit date:2020-10-27
Release date:2020-11-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.661 Å)
Cite:PanDDA analysis group deposition
To Be Published
5RFG
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BU of 5rfg by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide
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:2024-10-09
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFU
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BU of 5rfu by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102121
Descriptor: 1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one, 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:2024-10-16
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGY
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BU of 5rgy by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1535580916 (Mpro-x2581)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)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:2020-05-15
Release date:2020-05-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.976 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RHF
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BU of 5rhf by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-34 (Mpro-x2754)
Descriptor: 1-acetyl-N-methyl-N-phenylpiperidine-4-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:2020-05-16
Release date:2020-06-10
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RL1
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BU of 5rl1 by Molmil
PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-08-05
Release date:2020-12-02
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5RLG
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BU of 5rlg by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19739650
Descriptor: (2S)-2-(4-cyanophenoxy)propanamide, 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 (1.96 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021

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數據於2024-11-13公開中

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