8OTV
 
 | | Crystal structure of NUDT14 complexed with novel compound | | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 2024
|
|
8RDZ
 | |
8RIY
 | | Human NUDT5 with ibrutinib derivative | | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, ADP-sugar pyrophosphatase | | Authors: | Balikci-Akil, E, Elkins, J.M, Huber, K.V.M. | | Deposit date: | 2023-12-19 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.288 Å) | | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 2024
|
|
8PJ7
 | | MLLT3 in complex with compound PFI-6 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Raux, B, Diaz-Saez, L, Huber, K.V.M, Fedorov, O, Owen, D.R, Londregan, A.T, Bountra, C, Edwards, A, Arrowsmith, C. | | Deposit date: | 2023-06-22 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Discovery of PFI-6, a small-molecule chemical probe for the YEATS domain of MLLT1 and MLLT3.
Bioorg.Med.Chem.Lett., 98, 2023
|
|
8PJI
 | | MLLT1 in complex with compound 10a | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Protein ENL, ... | | Authors: | Raux, B, Diaz-Saez, L, Huber, K.V.M, Fedorov, O, Owen, D.R, Londregan, A.T, Bountra, C, Edwards, A, Arrowsmith, C. | | Deposit date: | 2023-06-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of PFI-6, a small-molecule chemical probe for the YEATS domain of MLLT1 and MLLT3.
Bioorg.Med.Chem.Lett., 98, 2023
|
|
8OU2
 | | Crystal structure of the bromodomain of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to a potent inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Balikci, E, Ni, X, Bountra, C, von Delft, F, Huber, K. | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the bromodomain of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to a potent inhibitor
To Be Published
|
|
6S5H
 | | Structure of the human RAB38 in complex with GTP | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Diaz-Saez, L, Jung, S, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-07-01 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the human RAB38 in complex with GTP
To Be Published
|
|
8BI5
 | | Crystal structure of human Choline Kinase A in complex with UNC0737 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ... | | Authors: | Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-11-01 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of human Choline Kinase A in complex with UNC0737
To Be Published
|
|
8BI6
 | | Crystal structure of human Choline Kinase A in complex with UNC0638 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ... | | Authors: | Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-11-01 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of human Choline Kinase A in complex with UNC0638
To Be Published
|
|
6S5F
 | | Structure of the human RAB39B in complex with GMPPNP | | Descriptor: | 1,2-ETHANEDIOL, GLYCINE, MAGNESIUM ION, ... | | Authors: | Diaz-Saez, L, Jung, S, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-07-01 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of the human RAB39B in complex with GMPPNP
To Be Published
|
|
6Y7L
 | | Structure of the BRD9 bromodomain and TP-472 | | Descriptor: | 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide, Bromodomain-containing protein 9 | | Authors: | Diaz-Saez, L, Krojer, T, Picaud, S, von Delft, F, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M. | | Deposit date: | 2020-03-01 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the BRD9 bromodomain and compound 2
To Be Published
|
|
6Y7H
 | | Structure of the BRD9 bromodomain and compound 11 | | Descriptor: | 1,2-ETHANEDIOL, 1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone, Bromodomain-containing protein 9 | | Authors: | Diaz-Saez, L, Krojer, T, Picaud, S, von Delft, F, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-01 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the BRD9 bromodomain
To Be Published
|
|
6Y7G
 | | Structure of the human RAB3C in complex with GDP | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Diaz-Saez, L, Jung, S, Raux, B, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-29 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the human RAB3C in complex with GDP
To Be Published
|
|
6Y7I
 | | Structure of the BRD9 bromodomain and compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone, Bromodomain-containing protein 9 | | Authors: | Diaz-Saez, L, Krojer, T, Picaud, S, von Delft, F, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-01 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of the BRD9 bromodomain and compound 2
To Be Published
|
|
6Y7J
 | | Structure of the BRD9 bromodomain and compound 15 | | Descriptor: | 1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone, ACETATE ION, Bromodomain-containing protein 9, ... | | Authors: | Diaz-Saez, L, Krojer, T, Picaud, S, von Delft, F, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M. | | Deposit date: | 2020-03-01 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of the BRD9 bromodomain
To Be Published
|
|
6Y7K
 | | Structure of the BRD9 bromodomain and compound 27 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 9, SODIUM ION, ... | | Authors: | Diaz-Saez, L, Krojer, T, Picaud, S, von Delft, F, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M. | | Deposit date: | 2020-03-01 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of the BRD9 bromodomain
To Be Published
|
|
7NNJ
 | | Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105) | | Descriptor: | 1,2-ETHANEDIOL, Diphosphoinositol polyphosphate phosphohydrolase 2, FORMIC ACID, ... | | Authors: | Dubianok, Y, Arruda Bezerra, G, Raux, B, Diaz Saez, L, Riley, A.M, Potter, B.V.L, Huber, K.V.M, von Delft, F. | | Deposit date: | 2021-02-24 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.755 Å) | | Cite: | Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105)
To Be Published
|
|
6FDY
 | | Unc-51-Like Kinase 3 (ULK3) In Complex With Bosutinib | | Descriptor: | 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, Serine/threonine-protein kinase ULK3 | | Authors: | Mathea, S, Salah, E, Moroglu, M, Scorah, A, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Knapp, S. | | Deposit date: | 2017-12-27 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Unc-51-Like Kinase 3 (ULK3) In Complex With Bosutinib
To Be Published
|
|
6FDZ
 | | Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib | | Descriptor: | Momelotinib, Serine/threonine-protein kinase ULK3 | | Authors: | Mathea, S, Salah, E, Moroglu, M, Scorah, A, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Knapp, S. | | Deposit date: | 2017-12-27 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib
To Be Published
|
|
6GRU
 | | Crystal structure of human NUDT5 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Fairhead, M, MacLean, E, Diaz Saez, L, Strain-Damerell, C, Elkins, J, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-12 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structure of human NUDT5
To Be Published
|
|
5LTU
 | | Crystal Structure of NUDT4A- Diphosphoinositol polyphosphate phosphohydrolase 2 | | Descriptor: | 1,2-ETHANEDIOL, Diphosphoinositol polyphosphate phosphohydrolase 2 | | Authors: | Srikannathasan, V, Nunez, C.A, Tallant, C, Siejka, P, Mathea, S, Newman, J, Strain-Damerell, C, Elkins, J.M, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K. | | Deposit date: | 2016-09-07 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal Structure of Human NUDT4A- Diphosphoinositol polyphosphate phosphohydrolase 2
To Be Published
|
|
5MQ1
 | | Crystal structure of the BRD7 bromodomain in complex with BI-9564 | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 7, ... | | Authors: | Diaz-Saez, L, Martin, L.J, Panagakou, I, Picaud, S, Krojer, T, von Delft, F, Knapp, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-12-19 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of the BRD7 bromodomain in complex with BI-9564
To Be Published
|
|
5R4S
 | | PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with EN08775-45 | | Descriptor: | (4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ... | | Authors: | Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R. | | Deposit date: | 2020-02-27 | | Release date: | 2020-07-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
|
|
5R64
 | | PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with FMOPL000464a | | Descriptor: | ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, N-[(2S)-2-hydroxypropyl]-N'-phenylurea, ... | | Authors: | Talon, R, Krojer, T, Diaz-Saez, L, Bradley, A.R, Aimon, A, Fairhead, M, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Huber, K.V.M, von Delft, F. | | Deposit date: | 2020-02-28 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
|
|
5R4P
 | | PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with NM450-1 | | Descriptor: | (5S)-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ... | | Authors: | Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R. | | Deposit date: | 2020-02-27 | | Release date: | 2020-07-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
|
|
