5R9T
 
 | | PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha | | 分子名称: | 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-04 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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5RA9
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5RAP
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM000707a | | 分子名称: | (3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine, CHLORIDE ION, Lysine-specific demethylase 3B, ... | | 著者 | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | 登録日 | 2020-03-16 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
To Be Published
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5RB6
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001569a | | 分子名称: | 1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea, CHLORIDE ION, Lysine-specific demethylase 3B, ... | | 著者 | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | 登録日 | 2020-03-16 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
To Be Published
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5RE9
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434836 | | 分子名称: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | 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. | | 登録日 | 2020-03-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RVW
 | | PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z1587220559 | | 分子名称: | 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, MAGNESIUM ION, Probable 2-oxoglutarate dehydrogenase E1 component DHKTD1, ... | | 著者 | 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. | | 登録日 | 2020-10-27 | | 公開日 | 2020-11-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.614 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5RXD
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z111810692 | | 分子名称: | DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2,2,2-trifluoroacetamide, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | 著者 | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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5RXU
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434858 | | 分子名称: | (3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | 著者 | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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5REP
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102201 | | 分子名称: | 1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | 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. | | 登録日 | 2020-03-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2021-02-24 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF9
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z217038356 | | 分子名称: | 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | 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. | | 登録日 | 2020-03-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFL
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389 | | 分子名称: | 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | 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. | | 登録日 | 2020-03-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RY8
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1374778753 | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, MANGANESE (II) ION, ... | | 著者 | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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5RYV
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1373430305 | | 分子名称: | 1,2-ETHANEDIOL, 3-fluoro-N-[(oxan-4-yl)methyl]pyridin-2-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | EPB41L3 PanDDA analysis group deposition
To Be Published
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5RYZ
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2856434868 | | 分子名称: | 1,2-ETHANEDIOL, 1-ethyl-N-(2-fluorophenyl)piperidin-4-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | EPB41L3 PanDDA analysis group deposition
To Be Published
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5RFZ
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(2-chloropyridin-3-yl)acetamide | | 著者 | 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. | | 登録日 | 2020-03-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2021-02-24 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGN
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102759 (Mpro-x0731) | | 分子名称: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | 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. | | 登録日 | 2020-04-07 | | 公開日 | 2020-04-15 | | 最終更新日 | 2021-02-24 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RZD
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z198194394 | | 分子名称: | 1,2-ETHANEDIOL, 4-(4-fluorophenyl)piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | 著者 | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | EPB41L3 PanDDA analysis group deposition
To Be Published
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5RZS
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1703168683 | | 分子名称: | 1,2-ETHANEDIOL, 1-(3-fluoro-4-methylphenyl)methanesulfonamide, DIMETHYL SULFOXIDE, ... | | 著者 | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | EPB41L3 PanDDA analysis group deposition
To Be Published
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5RGS
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1259086950 (Mpro-x1163) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol | | 著者 | 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. | | 登録日 | 2020-04-07 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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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) | | 分子名称: | 2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | 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. | | 登録日 | 2020-05-15 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
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5RHP
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z2856434938 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine, ... | | 著者 | Godoy, A.S, Mesquita, N.C.M.R, Oliva, G. | | 登録日 | 2020-05-25 | | 公開日 | 2020-06-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5R4Y
 | | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13612a | | 分子名称: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Zhang, R, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2020-02-28 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | XChem fragment screen
To Be Published
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5R5D
 | | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13564a | | 分子名称: | 3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 | | 著者 | 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. | | 登録日 | 2020-02-28 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5R5Y
 | | PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z509756472 | | 分子名称: | N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide, Tenascin C (Hexabrachion), isoform CRA_a | | 著者 | Coker, J.A, Bezerra, G.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Yue, W.W, Marsden, B.D. | | 登録日 | 2020-02-28 | | 公開日 | 2020-10-28 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5R80
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z18197050 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, methyl 4-sulfamoylbenzoate | | 著者 | 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. | | 登録日 | 2020-03-03 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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