5RKD
 
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z2168282707 | | Descriptor: | (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.237 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKU
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z32367954 | | Descriptor: | PH-interacting protein, ~{N}-cyclopropyl-1,3-benzodioxole-5-carboxamide | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RJJ
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00023833 | | Descriptor: | 4-bromanyl-1,8-naphthyridine, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (1.151 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RJY
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z383325512 | | Descriptor: | N-[(1H-pyrazol-4-yl)methyl]acetamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKE
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z906021418 | | Descriptor: | 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.291 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKS
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1696844792 | | Descriptor: | 1-(diphenylmethyl)azetidin-3-ol, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RJK
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024661 | | Descriptor: | 5-bromo-2-hydroxybenzonitrile, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RK0
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z30932204 | | Descriptor: | N-[(4-sulfamoylphenyl)methyl]acetamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKG
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1124201124 | | Descriptor: | PH-interacting protein, ethyl 1~{H}-pyrazole-4-carboxylate | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.282 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKW
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z27678561 | | Descriptor: | N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.242 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RJI
 | | PanDDA analysis group deposition of ground-state model of PHIP | | Descriptor: | PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | Deposit date: | 2020-06-02 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5RHE
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-42 (Mpro-x2052) | | Descriptor: | 1-acetyl-N-(6-methoxypyridin-3-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: | 2020-05-16 | | Release date: | 2020-06-10 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5S18
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-321461 | | Descriptor: | 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5RHF
 | | 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: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RE9
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434836 | | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, 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 (1.72 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFZ
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(2-chloropyridin-3-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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RHC
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib053 (Mpro-x2119) | | Descriptor: | (E)-1-(1H-imidazol-2-yl)methanimine, 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, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | 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
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5RHD
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193) | | Descriptor: | 1-[4-(methylsulfonyl)phenyl]piperazine, 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, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RG3
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025412 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide | | 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: | 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
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5RHB
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097) | | Descriptor: | (E)-1-(pyrimidin-2-yl)methanimine, 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, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | 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
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5S20
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with PB1827975385 | | Descriptor: | (5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.037 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S2K
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z445856640 | | Descriptor: | N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S30
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z65532537 | | Descriptor: | (2R)-2-(2-fluorophenoxy)propanoic acid, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S3K
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z219104216 | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(ethylamino)pyridine-3-carbonitrile, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S46
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57131035 | | Descriptor: | Non-structural protein 3, imidazolidine-2,4-dione | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.191 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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