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PDB: 172 results

5QIR
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BU of 5qir by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102305
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(4-fluoro-3-methylphenyl)methyl]acetamide, ...
Authors:Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
Deposit date:2018-08-10
Release date:2019-12-18
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Covalent fragment group deposition
To Be Published
5QGG
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BU of 5qgg by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000693a
Descriptor: (2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QGN
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BU of 5qgn by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-210
Descriptor: 3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHH
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BU of 5qhh by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000443a
Descriptor: 2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIZ
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BU of 5qiz by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103080
Descriptor: N-[(5-chlorothiophen-2-yl)methyl]acetamide, UNKNOWN LIGAND, Ubiquitin thioesterase OTUB2
Authors:Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
Deposit date:2018-08-10
Release date:2019-12-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Covalent fragment group deposition
To Be Published
5QGH
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BU of 5qgh by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000420a
Descriptor: (2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QGR
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BU of 5qgr by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000022a
Descriptor: 5-(pyridin-2-yl)thiophene-2-carbothioamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QH5
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BU of 5qh5 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000224a
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, N-(1,2-oxazol-3-yl)-2-phenylacetamide, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIO
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BU of 5qio by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with P11
Descriptor: (1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide, UNKNOWN LIGAND, Ubiquitin thioesterase OTUB2
Authors:Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
Deposit date:2018-08-10
Release date:2019-12-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Covalent fragment group deposition
To Be Published
5QIS
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BU of 5qis by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102500
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-(5-methyl-1,2-oxazol-3-yl)acetamide, ...
Authors:Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
Deposit date:2018-08-10
Release date:2019-12-18
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Covalent fragment group deposition
To Be Published
5QGO
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BU of 5qgo by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-220
Descriptor: (3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHF
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BU of 5qhf by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000301a
Descriptor: 2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIP
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BU of 5qip by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102153
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ubiquitin thioesterase OTUB2, ...
Authors:Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
Deposit date:2018-08-10
Release date:2019-12-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Covalent fragment group deposition
To Be Published
5QIV
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BU of 5qiv by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102998
Descriptor: 1,2-ETHANEDIOL, N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide, UNKNOWN LIGAND, ...
Authors:Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
Deposit date:2018-08-10
Release date:2019-12-18
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Covalent fragment group deposition
To Be Published
5QHB
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BU of 5qhb by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-332
Descriptor: 1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2018-05-15
Release date:2019-03-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIQ
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BU of 5qiq by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103050
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(4-bromothiophen-2-yl)methyl]acetamide, ...
Authors:Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
Deposit date:2018-08-10
Release date:2019-12-18
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Covalent fragment group deposition
To Be Published
5REA
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BU of 5rea by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226
Descriptor: (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 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 (1.63 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RES
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BU of 5res by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281
Descriptor: 1-{4-[(2-fluorophenyl)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:2021-02-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REK
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BU of 5rek by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327
Descriptor: 1-{4-[(3-fluorophenyl)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:2021-02-24
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF0
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BU of 5rf0 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0073
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, [1-(pyridin-2-yl)cyclopentyl]methanol
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 (1.65 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFI
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BU of 5rfi by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102353
Descriptor: 1-{4-[(2,5-dimethylphenyl)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: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
5RGW
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BU of 5rgw by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621910 (Mpro-x2569)
Descriptor: 2-(5-cyanopyridin-3-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 (1.43 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RFW
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BU of 5rfw by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102243
Descriptor: 1-{4-[(thiophen-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 (1.43 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RH9
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BU of 5rh9 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)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, 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
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RGU
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BU of 5rgu by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-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 (2.108 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published

221051

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