5RVW
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![BU of 5rvw by Molmil](/molmil-images/mine/5rvw) | PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z1587220559 | Descriptor: | 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, 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 (1.614 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5RGV
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![BU of 5rgv by Molmil](/molmil-images/mine/5rgv) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622066 (Mpro-x2563) | Descriptor: | 2-(isoquinolin-4-yl)-N-phenylacetamide, 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 (1.82 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RHC
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![BU of 5rhc by Molmil](/molmil-images/mine/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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5RJN
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![BU of 5rjn by Molmil](/molmil-images/mine/5rjn) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024673 | Descriptor: | 4-bromo-1-(2-methoxyethyl)-1H-pyrazole, 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 (1.435 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RK4
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![BU of 5rk4 by Molmil](/molmil-images/mine/5rk4) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z56791867 | Descriptor: | N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, 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 (1.284 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RKH
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![BU of 5rkh by Molmil](/molmil-images/mine/5rkh) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z31432917 | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, 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 (1.252 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RKX
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![BU of 5rkx by Molmil](/molmil-images/mine/5rkx) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1324080698 | Descriptor: | 3-fluoro-5-methylbenzene-1-sulfonamide, 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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5RH8
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![BU of 5rh8 by Molmil](/molmil-images/mine/5rh8) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621965 (Mpro-x2764) | Descriptor: | 2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide, 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 (1.81 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RJM
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![BU of 5rjm by Molmil](/molmil-images/mine/5rjm) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024671 | Descriptor: | 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-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 (1.407 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RK6
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![BU of 5rk6 by Molmil](/molmil-images/mine/5rk6) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194394 | Descriptor: | 4-(4-fluorophenyl)piperazine-1-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 (1.241 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RKL
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![BU of 5rkl by Molmil](/molmil-images/mine/5rkl) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1545196403 | Descriptor: | 2-fluoro-N-[(1H-pyrazol-3-yl)methyl]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 (1.36 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RL5
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![BU of 5rl5 by Molmil](/molmil-images/mine/5rl5) | 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-adc59df6-30 (Mpro-x3359) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-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: | 2021-07-07 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
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5RGX
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![BU of 5rgx by Molmil](/molmil-images/mine/5rgx) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572) | Descriptor: | 2-(3-cyanophenyl)-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 (1.69 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RHD
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![BU of 5rhd by Molmil](/molmil-images/mine/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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5RJS
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![BU of 5rjs by Molmil](/molmil-images/mine/5rjs) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z285642082 | Descriptor: | N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-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 (1.37 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RK9
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![BU of 5rk9 by Molmil](/molmil-images/mine/5rk9) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z461898648 | Descriptor: | N,N-dimethyl-1H-pyrazole-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 (1.48 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RKQ
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![BU of 5rkq by Molmil](/molmil-images/mine/5rkq) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1545196101 | Descriptor: | 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]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 (1.3 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RHB
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![BU of 5rhb by Molmil](/molmil-images/mine/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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5RJV
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![BU of 5rjv by Molmil](/molmil-images/mine/5rjv) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z57190020 | Descriptor: | PH-interacting protein, methyl {4-[(pyridin-4-yl)methyl]phenyl}carbamate | 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 (1.45 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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5RKC
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![BU of 5rkc by Molmil](/molmil-images/mine/5rkc) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z234898257 | Descriptor: | N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine, 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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5RKT
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![BU of 5rkt by Molmil](/molmil-images/mine/5rkt) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1266933824 | Descriptor: | (1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone, 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 (1.241 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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6HXF
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![BU of 6hxf by Molmil](/molmil-images/mine/6hxf) | Human STK10 bound to a maleimide inhibitor | Descriptor: | 1,2-ETHANEDIOL, 3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione, CHLORIDE ION, ... | Authors: | Sorrell, F.J, Salah, E, Serafim, R.A.M, Savitsky, P.A, Krojer, T, Bailey, H.J, Pinkas, D, Burgess-Brown, N.A, von Delft, F, Knapp, S, Arrowsmith, C, Bountra, C, Edwards, A.M, Elkins, J.M. | Deposit date: | 2018-10-17 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Human STK10 bound to a maleimide inhibitor To Be Published
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5SDE
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![BU of 5sde by Molmil](/molmil-images/mine/5sde) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z1619978933 | Descriptor: | 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.854 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDK
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![BU of 5sdk by Molmil](/molmil-images/mine/5sdk) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z416341642 | Descriptor: | (2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (1.977 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5SDJ
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![BU of 5sdj by Molmil](/molmil-images/mine/5sdj) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z32327641 | Descriptor: | Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION, [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | Authors: | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | Deposit date: | 2022-01-20 | Release date: | 2022-02-09 | Method: | X-RAY DIFFRACTION (2.041 Å) | Cite: | PanDDA analysis group deposition To Be Published
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