5S98
 
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material | | Descriptor: | 5-bromopyridine-3-carboxylic acid, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5SA5
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1530301542 | | Descriptor: | 4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole, CITRIC ACID, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5SA7
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1673618163 | | Descriptor: | 4-amino-N-(2-hydroxyethyl)-N-methylbenzene-1-sulfonamide, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.222 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5SAG
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-1605072 | | Descriptor: | 3-(1H-imidazol-2-yl)propan-1-amine, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5SAA
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z319891284 | | Descriptor: | 3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole, CITRIC ACID, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.239 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5SA4
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z239136710 | | Descriptor: | N-(5-methyl-1H-pyrazol-3-yl)acetamide, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.046 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5I2F
 | | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) with bound sulfamide inhibitor Bio-AMS | | Descriptor: | 1,2-ETHANEDIOL, 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Histidine triad nucleotide-binding protein 1 | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2016-02-08 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1.
Acs Med.Chem.Lett., 7, 2016
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5S9D
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S9E
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | 4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S9C
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | N-(cyclopropylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S99
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material | | Descriptor: | 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5SA8
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z68299550 | | Descriptor: | 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.298 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5SAD
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z425449682 | | Descriptor: | (3-phenyl-1,2-oxazol-5-yl)methylazanium, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.961 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5SA9
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2697514548 | | Descriptor: | 1-methylindazole-3-carboxamide, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5S9B
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex withstarting material | | Descriptor: | 3-methoxybenzoic acid, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.153 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S9A
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | 4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S9G
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material | | Descriptor: | 1,3-benzothiazole-6-carboxylic acid, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.091 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5S9J
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material | | Descriptor: | 2-azanyl-3-methyl-benzoic acid, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures
To Be Published
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5SA6
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2856434783 | | Descriptor: | N-benzyl-1-(4-fluorophenyl)methanamine, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.517 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5SAB
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z31504642 | | Descriptor: | 2-methoxy-N-phenylacetamide, CITRIC ACID, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.486 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5SAE
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z3219959731 | | Descriptor: | CITRIC ACID, Uridylate-specific endoribonuclease, pyridazin-3(2H)-one | | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5S7N
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010920a | | Descriptor: | 1,2-ETHANEDIOL, 1H-imidazol-2-amine, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
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5I7U
 | | Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor | | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-02-18 | | Release date: | 2016-06-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
Acs Med.Chem.Lett., 7, 2016
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5I8B
 | | CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5218 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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5S7W
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with HM000007h | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | XChem group deposition
To Be Published
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