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PDB: 2033 件
5QU9
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PanDDA analysis group deposition of ground-state model of Kalirin/Rac1 screened against a customized urea fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
分子名称: 1,2-ETHANEDIOL, Kalirin, Ras-related C3 botulinum toxin substrate 1
著者Gray, J.L, Krojer, T, Talon, R, Douangamath, A, Jimenez Antunez, C, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P.E, von Delft, F.
登録日2019-12-13
公開日2020-01-29
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献PanDDA analysis group deposition of ground-state model
To Be Published
5QQU
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BU of 5qqu by Molmil
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1348371854
分子名称: 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, 5-aminolevulinate synthase, erythroid-specific, ...
著者Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W.
登録日2019-05-22
公開日2019-08-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5QQT
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BU of 5qqt by Molmil
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434834
分子名称: 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ...
著者Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W.
登録日2019-05-22
公開日2019-08-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5QT2
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PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOPL000074a
分子名称: 1,2-ETHANEDIOL, 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine, DIMETHYL SULFOXIDE, ...
著者Harding, R.J, Tempel, W, DOUANGAMATH, A, BRANDAO-NETO, J, Collins, P.M, Krojer, T, Mader, P, Schapira, M, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Santhakumar, V.
登録日2019-06-25
公開日2019-08-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5RL3
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BU of 5rl3 by Molmil
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-adc59df6-39 (Mpro-x3117)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
著者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.
登録日2020-08-05
公開日2020-12-02
最終更新日2021-07-07
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5RJJ
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BU of 5rjj by Molmil
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00023833
分子名称: 4-bromanyl-1,8-naphthyridine, PH-interacting protein
著者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.
登録日2020-06-02
公開日2020-06-17
実験手法X-RAY DIFFRACTION (1.151 Å)
主引用文献PanDDA analysis group deposition of ground-state model
To Be Published
5RKV
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PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z56877838
分子名称: 2-(4-ethoxyphenyl)ethanoic acid, PH-interacting protein
著者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.
登録日2020-06-02
公開日2020-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.277 Å)
主引用文献PanDDA analysis group deposition of ground-state model
To Be Published
5RL4
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BU of 5rl4 by Molmil
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-adc59df6-3 (Mpro-x3124)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
著者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.
登録日2020-08-05
公開日2020-12-02
最終更新日2021-07-07
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5RL1
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BU of 5rl1 by Molmil
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-adc59df6-27 (Mpro-x3113)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
著者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.
登録日2020-08-05
公開日2020-12-02
最終更新日2021-07-07
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5RK4
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BU of 5rk4 by Molmil
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z56791867
分子名称: N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, PH-interacting protein
著者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.
登録日2020-06-02
公開日2020-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.284 Å)
主引用文献PanDDA analysis group deposition of ground-state model
To Be Published
5RKX
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BU of 5rkx by Molmil
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1324080698
分子名称: 3-fluoro-5-methylbenzene-1-sulfonamide, PH-interacting protein
著者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.
登録日2020-06-02
公開日2020-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献PanDDA analysis group deposition of ground-state model
To Be Published
5RL5
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BU of 5rl5 by Molmil
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)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
著者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.
登録日2020-08-05
公開日2020-12-02
最終更新日2021-07-07
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5RJS
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BU of 5rjs by Molmil
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z285642082
分子名称: N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide, PH-interacting protein
著者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.
登録日2020-06-02
公開日2020-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献PanDDA analysis group deposition of ground-state model
To Be Published
5RKC
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BU of 5rkc by Molmil
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z234898257
分子名称: N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine, PH-interacting protein
著者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.
登録日2020-06-02
公開日2020-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献PanDDA analysis group deposition of ground-state model
To Be Published
5RW0
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BU of 5rw0 by Molmil
PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z2444997446
分子名称: 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine, 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 (1.673 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5RL2
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BU of 5rl2 by Molmil
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-adc59df6-26 (Mpro-x3115)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
著者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.
登録日2020-08-05
公開日2020-12-02
最終更新日2021-07-07
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5RJQ
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BU of 5rjq by Molmil
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024665
分子名称: 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, PH-interacting protein
著者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.
登録日2020-06-02
公開日2020-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献PanDDA analysis group deposition of ground-state model
To Be Published
5RL0
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BU of 5rl0 by Molmil
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-adc59df6-2 (Mpro-x3110)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
著者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.
登録日2020-08-05
公開日2020-12-02
最終更新日2021-07-07
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5S73
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BU of 5s73 by Molmil
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain
分子名称: Non-structural protein 3
著者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.
登録日2020-11-23
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain
To Be Published
5S74
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PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain
分子名称: 1,2-ETHANEDIOL, Non-structural protein 3
著者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.
登録日2020-11-23
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain
To Be Published
5QHZ
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BU of 5qhz by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000385a
分子名称: 2-cyano-~{N}-cyclohexyl-ethanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J.
登録日2018-05-21
公開日2019-04-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHV
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BU of 5qhv by Molmil
PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000299a
分子名称: 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J.
登録日2018-05-21
公開日2019-04-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5QHY
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BU of 5qhy by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000462a
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ...
著者Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J.
登録日2018-05-21
公開日2019-04-10
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QI7
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000506a
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ...
著者Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J.
登録日2018-05-21
公開日2019-04-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIY
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Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102954
分子名称: N'-acetyl-2-chlorobenzohydrazide, UNKNOWN LIGAND, Ubiquitin thioesterase OTUB2
著者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.
登録日2018-08-10
公開日2019-12-18
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Covalent fragment group deposition
To Be Published

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件を2024-07-17に公開中

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