5RH0
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![BU of 5rh0 by Molmil](/molmil-images/mine/5rh0) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1286870272 (Mpro-x2608) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-methylthiophen-2-yl)-N'-pyridin-3-ylurea | 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 (1.916 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RJI
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![BU of 5rji by Molmil](/molmil-images/mine/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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5RJX
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![BU of 5rjx by Molmil](/molmil-images/mine/5rjx) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z285782452 | Descriptor: | N-methyl-2-(methylsulfonyl)aniline, 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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5RKD
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![BU of 5rkd by Molmil](/molmil-images/mine/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
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![BU of 5rku by Molmil](/molmil-images/mine/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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5R54
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![BU of 5r54 by Molmil](/molmil-images/mine/5r54) | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13582a | Descriptor: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 | Authors: | Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. | Deposit date: | 2020-02-28 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R5K
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![BU of 5r5k by Molmil](/molmil-images/mine/5r5k) | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13960a | Descriptor: | DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22, methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate | Authors: | Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. | Deposit date: | 2020-02-28 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R82
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![BU of 5r82 by Molmil](/molmil-images/mine/5r82) | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z219104216 | Descriptor: | 3C-like proteinase, 6-(ethylamino)pyridine-3-carbonitrile, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RE6
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![BU of 5re6 by Molmil](/molmil-images/mine/5re6) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z54571979 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-{4-[(pyrimidin-2-yl)oxy]phenyl}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: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5REM
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![BU of 5rem by Molmil](/molmil-images/mine/5rem) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103016 | Descriptor: | 1 1-(4-(2-nitrophenyl)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 (1.96 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RF3
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![BU of 5rf3 by Molmil](/molmil-images/mine/5rf3) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741970824 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, pyrimidin-5-amine | 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 (1.5 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFJ
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![BU of 5rfj by Molmil](/molmil-images/mine/5rfj) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103067 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methoxy-1,3-benzothiazol-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: | 2020-03-15 | 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
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5RFX
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![BU of 5rfx by Molmil](/molmil-images/mine/5rfx) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102254 | Descriptor: | 1-[4-(4-methoxyphenyl)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 (1.55 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RH3
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![BU of 5rh3 by Molmil](/molmil-images/mine/5rh3) | 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
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5RJJ
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![BU of 5rjj by Molmil](/molmil-images/mine/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
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![BU of 5rjy by Molmil](/molmil-images/mine/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
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![BU of 5rke by Molmil](/molmil-images/mine/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
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![BU of 5rks by Molmil](/molmil-images/mine/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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5R4M
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![BU of 5r4m by Molmil](/molmil-images/mine/5r4m) | 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
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5R51
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![BU of 5r51 by Molmil](/molmil-images/mine/5r51) | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N14003a | Descriptor: | 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 | Authors: | Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. | Deposit date: | 2020-02-28 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R5E
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![BU of 5r5e by Molmil](/molmil-images/mine/5r5e) | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13848a | Descriptor: | DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22, ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine | Authors: | Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. | Deposit date: | 2020-02-28 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R67
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![BU of 5r67 by Molmil](/molmil-images/mine/5r67) | PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with FMOPL000589a | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ... | Authors: | Talon, R, Krojer, T, Diaz-Saez, L, Bradley, A.R, Aimon, A, Fairhead, M, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Huber, K.V.M, von Delft, F. | Deposit date: | 2020-02-28 | Release date: | 2020-04-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5RED
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![BU of 5red by Molmil](/molmil-images/mine/5red) | 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
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5REW
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![BU of 5rew by Molmil](/molmil-images/mine/5rew) | 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
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5RF5
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![BU of 5rf5 by Molmil](/molmil-images/mine/5rf5) | 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
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