5R58
| PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13542a | Descriptor: | (3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol, 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 (1.98 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R5R
| PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N14078a | Descriptor: | 2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide, 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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5R56
| PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13688a | Descriptor: | 2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone, 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 (1.51 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R5Q
| PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13920a | Descriptor: | 4-chloranyl-~{N}-methyl-pyridine-2-carboxamide, 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 (1.71 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R5G
| PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13707a | Descriptor: | DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22, methyl 2-[(2~{S})-1-ethanoyl-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 (1.77 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R5F
| PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13793a | Descriptor: | DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22, ~{N}-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide | 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 (1.63 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R59
| PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13441a | Descriptor: | DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22, methyl 3-(methylsulfonylamino)benzoate | 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 (2.11 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R5P
| PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13910a | Descriptor: | DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22, ~{N}-[(4-fluorophenyl)methyl]-4-methoxy-aniline | 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 (1.53 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R69
| XChem group deposition -- Crystal Structure of human YEATS4 in complex with XS038644e | Descriptor: | 1,2-ETHANEDIOL, YEATS domain-containing protein 4, ~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide | Authors: | Raux, B, Krojer, T, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Huber, K.V.M. | Deposit date: | 2020-02-29 | Release date: | 2020-12-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | XChem group deposition To Be Published
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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
| 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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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
| 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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5FWJ
| Crystal structure of human JARID1C in complex with KDM5-C49 | Descriptor: | 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, HISTONE DEMETHYLASE JARID1C, MAGNESIUM ION, ... | Authors: | Srikannathasan, V, Szykowska, A, Strain-Damerell, C, Kopec, J, Nowak, R, Gileadi, C, Johansson, C, Kupinska, K, Burgess-Brown, N.A, Shrestha, L, Dong, W, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Huber, K, Oppermann, U. | Deposit date: | 2016-02-17 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development. Nat.Chem.Biol., 12, 2016
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6EK6
| Crystal structure of KDM5B in complex with S49195a. | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | Authors: | Srikannathasan, V, Szykowska, A, Newman, J.A, Ruda, G.F, Strain-Damerell, C, Burgess-Brown, N.A, Vazquez-Rodriguez, S, Wright, M, Brennan, P.E, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | Deposit date: | 2017-09-25 | Release date: | 2018-03-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of KDM5B in complex with S49195a. To be published
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6EIN
| Crystal structure of KDM5B in complex with S49365a. | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | Deposit date: | 2017-09-19 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal structure of KDM5B in complex with S49365a. To Be Published
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6G5P
| Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b 2,3-Dimethoxy-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine | Descriptor: | (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2018-03-29 | Release date: | 2018-04-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces Biorxiv, 2018
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4C9W
| Crystal structure of NUDT1 (MTH1) with R-crizotinib | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, CHLORIDE ION, ... | Authors: | Elkins, J.M, Salah, E, Huber, K, Superti-Furga, G, Abdul Azeez, K.R, Raynor, J, Krojer, T, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | Deposit date: | 2013-10-03 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Stereospecific Targeting of Mth1 by (S)-Crizotinib as an Anticancer Strategy. Nature, 508, 2014
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4C9X
| Crystal structure of NUDT1 (MTH1) with S-crizotinib | Descriptor: | 3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, CHLORIDE ION, ... | Authors: | Elkins, J.M, Salah, E, Huber, K, Superti-Furga, G, Abdul Azeez, K.R, Krojer, T, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | Deposit date: | 2013-10-03 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Stereospecific Targeting of Mth1 by (S)-Crizotinib as an Anticancer Strategy. Nature, 508, 2014
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6G5N
| Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2018-03-29 | Release date: | 2018-04-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.765 Å) | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces Biorxiv, 2018
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6YTG
| CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, Dual specificity protein kinase CLK1 | Authors: | Schroeder, M, Chaikuad, A, Huber, K, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-24 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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5LW9
| Crystal structure of human JARID1B in complex with S40563a | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Srikannathasan, V, Le Bihan, Y.V, Szykowska, A, Johansson, C, Gileadi, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | Deposit date: | 2016-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of human JARID1B in complex with S40563a to be published
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5LUG
| Crystal structure of human Spindlin-2B protein in complex with ART(M3L)QTA(2MR)KS peptide | Descriptor: | 1,2-ETHANEDIOL, ALA-ARG-THR-M3L-GLN-THR-ALA-2MR-LYS-SER, N3, ... | Authors: | Srikannathasan, V, Gileadi, C, Talon, R, Shrestha, L, Kopec, J, Szykowska, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | Deposit date: | 2016-09-08 | Release date: | 2017-09-20 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of human Spindlin-2B protein in complex with ART(M3L)QTA(2MR)KS peptide To be published
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5LWB
| Crystal structure of human JARID1B in complex with S40650a | Descriptor: | 1,2-ETHANEDIOL, 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Srikannathasan, V, Le Bihan, Y.V, Szykowska, A, Johansson, C, Gileadi, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | Deposit date: | 2016-09-15 | Release date: | 2016-10-26 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Crystal structure of human JARID1B in complex with S40650a to be published
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5T3P
| Crystal structure of Human Peroxisomal coenzyme A diphosphatase NUDT7 | Descriptor: | 1,2-ETHANEDIOL, Peroxisomal coenzyme A diphosphatase NUDT7 | Authors: | Srikannathasan, V, Nunez, C.A, Tallant, C, Siejka, P, Mathea, S, Kopec, J, Elkins, J.M, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K. | Deposit date: | 2016-08-26 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Crystal structure of Human Peroxisomal coenzyme A diphosphatase NUDT7 To Be Published
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