6Y4X
| Crystal structure of p38 in complex with SR72 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
6YJC
| Crystal structure of p38alpha in complex with SR154 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-02 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74100935 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
6Y4V
| Crystal structure of p38 in complex with SR68 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
6Y6V
| p38a bound with MCP-81 | Descriptor: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-27 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
6YK7
| Crystal structure of p38 in complex with SR43 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-05 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
5II1
| Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 1-methylisochromeno[3,4-c]pyrazol-5(3H)-one | Descriptor: | 1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Myrianthopoulos, V, Mikros, E, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-03-01 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis. J.Med.Chem., 59, 2016
|
|
3LM5
| Crystal Structure of human Serine/Threonine Kinase 17B (STK17B) in complex with Quercetin | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, Serine/threonine-protein kinase 17B | Authors: | Ugochukwu, E, Soundararajan, M, Rellos, P, Fedorov, O, Phillips, C, Wang, J, Hapka, E, Filippakopoulos, P, Chaikuad, A, Pike, A.C.W, Carpenter, L, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2010-01-29 | Release date: | 2010-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
|
|
5IGL
| Crystal structure of the second bromodomain of human TAF1L in complex with bromosporine (BSP) | Descriptor: | Bromosporine, Transcription initiation factor TFIID subunit 1-like | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Krojer, T, Tallant, C, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-28 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia. Sci Adv, 2, 2016
|
|
6TSZ
| The ULK4 Pseudokinase Domain Bound To ATPgammaS | Descriptor: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase ULK4 | Authors: | Preuss, F, Chatterjee, D, Mathea, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2019-12-22 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Nucleotide Binding, Evolutionary Insights, and Interaction Partners of the Pseudokinase Unc-51-like Kinase 4. Structure, 28, 2020
|
|
5IGK
| Crystal structure of the first bromodomain of human BRD4 in complex with bromosporine (BSP) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Bromosporine | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-28 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia. Sci Adv, 2, 2016
|
|
8AAU
| LIM Domain Kinase 1 (LIMK1) bound to LIMKi3 | Descriptor: | 1,2-ETHANEDIOL, LIM domain kinase 1, MAGNESIUM ION, ... | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | Deposit date: | 2022-07-03 | Release date: | 2022-08-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes. J.Med.Chem., 65, 2022
|
|
7ORE
| Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249 with both non-covalent and covalent binding modes (compound 4) | Descriptor: | 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide, Mitogen-activated protein kinase 10 | Authors: | Chaikuad, A, Reynders, M, Trauner, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-06-05 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7OPS
| Crystal structure of haspin in complex with ZW282 (compound 2a) | Descriptor: | 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline, GLYCEROL, Serine/threonine-protein kinase haspin | Authors: | Chaikuad, A, Anizon, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-06-01 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity. Eur.J.Med.Chem., 236, 2022
|
|
7OOX
| Crystal structure of PIM1 in complex with ARC-3126 | Descriptor: | 1,2-ETHANEDIOL, Inhibitor ARC-3126, PHOSPHATE ION, ... | Authors: | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-05-28 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family. Molecules, 26, 2021
|
|
7OOV
| Crystal structure of PIM1 in complex with ARC-1411 | Descriptor: | 1,2-ETHANEDIOL, Inhibitor ARC-1411, SULFATE ION, ... | Authors: | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-05-28 | Release date: | 2021-08-04 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family. Molecules, 26, 2021
|
|
7OOW
| Crystal structure of PIM1 in complex with ARC-1415 | Descriptor: | 1,2-ETHANEDIOL, INHIBITOR ARC-1415, MAGNESIUM ION, ... | Authors: | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-05-28 | Release date: | 2021-08-04 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family. Molecules, 26, 2021
|
|
3K2J
| Crystal Structure of the 3rd Bromodomain of Human Poly-bromodomain containing protein 1 (PB1) | Descriptor: | CHLORIDE ION, Protein polybromo-1, SULFATE ION | Authors: | Filippakopoulos, P, Picaud, S, Keates, T, Chaikuad, A, Pike, A.C.W, Krojer, T, Sethi, R, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-09-30 | Release date: | 2009-10-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of the 3rd Bromodomain of Human Poly-bromodomain containing protein 1 (PB1) To be Published
|
|
3JPV
| Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a pyrrolo[2,3-a]carbazole ligand | Descriptor: | 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde, Peptide (PIMTIDE) ARKRRRHPSGPPTA, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Filippakopoulos, P, Bullock, A.N, Fedorov, O, Akue-Gedu, R, Rossignol, E, Azzaro, S, Bain, J, Cohen, P, Prudhomme, M, Moreau, P, Amizon, F, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-09-04 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Synthesis, kinase inhibitory potencies, and in vitro antiproliferative evaluation of new pim kinase inhibitors. J.Med.Chem., 52, 2009
|
|
5J0D
| Crystal structure of the bromodomain of human CREBBP in complex with a benzoxazepine compound | Descriptor: | 1,2-ETHANEDIOL, 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide, CREB-binding protein | Authors: | Tallant, C, Popp, T.A, Fedorov, O, Siejka, P, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-03-28 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Development of Selective CBP/P300 Benzoxazepine Bromodomain Inhibitors. J.Med.Chem., 59, 2016
|
|
5IGM
| Crystal structure of the bromodomain of human BRD9 in complex with bromosporine (BSP) | Descriptor: | Bromodomain-containing protein 9, Bromosporine | Authors: | Tallant, C, Filippakopoulos, P, Picaud, S, Nunez-Alonso, G, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-28 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia. Sci Adv, 2, 2016
|
|
8QZD
| Soluble epoxide hydrolase in complex with Epoxykinin | Descriptor: | 1,2-ETHANEDIOL, 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide, BROMIDE ION, ... | Authors: | Kumar, A, Ehrler, J.M.H, Ziegler, S, Doetsch, L, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-27 | Release date: | 2024-02-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of the sEH Inhibitor Epoxykynin as a Potent Kynurenine Pathway Modulator. J.Med.Chem., 67, 2024
|
|
8C1L
| Crystal structure of HNF4 alpha LBD in complexes with palmitic acid and GRIP-1 peptide | Descriptor: | 1,2-ETHANEDIOL, Hepatocyte nuclear factor 4-alpha, Nuclear receptor coactivator 2, ... | Authors: | Ni, X, Merk, D, Zhubi, R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of HNF4 alpha LBD in complexes with palmitic acid and GRIP-1 peptide To Be Published
|
|
5IGN
| Crystal structure of human BRD9 bromodomain in complex with LP99 chemical probe | Descriptor: | Bromodomain-containing protein 9, N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide | Authors: | Tallant, C, Clark, P.G.K, Vieira, L.C.C, Newman, J.A, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-28 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of BRD9 bromodomain in complex with LP99 chemical probe To Be Published
|
|
9EPX
| Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3331 | Descriptor: | 1,2-ETHANEDIOL, 7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine, Casein kinase II subunit alpha, ... | Authors: | Kraemer, A, Greco, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2024-03-20 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3331 To Be Published
|
|
9FET
| |