5ARG
| SMYD2 in complex with SGC probe BAY-598 | Descriptor: | GLYCEROL, N-LYSINE METHYLTRANSFERASE SMYD2, N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, ... | Authors: | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | Deposit date: | 2015-09-24 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2. J.Med.Chem., 59, 2016
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5ARF
| SMYD2 in complex with small molecule inhibitor compound-2 | Descriptor: | N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ... | Authors: | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | Deposit date: | 2015-09-24 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2. J.Med.Chem., 59, 2016
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5N49
| BRPF2 in complex with Compound 7 | Descriptor: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1 | Authors: | Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B. | Deposit date: | 2017-02-10 | Release date: | 2017-05-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains. J. Med. Chem., 60, 2017
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6F7B
| Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032 | Descriptor: | 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol, MAGNESIUM ION, Mitotic checkpoint serine/threonine-protein kinase BUB1 | Authors: | Holton, S.J, Siemeister, G, Mengel, A, Bone, W, Schroeder, J, Zitzmann-Kolbe, S, Briem, H, Fernandez-Montalvan, A, Prechtl, S, Moenning, U, von Ahsen, O, Johanssen, J, Cleve, A, Puetter, V, Hitchcock, M, von Nussbaum, F, Brands, M, Mumberg, D, Ziegelbauer, K. | Deposit date: | 2017-12-08 | Release date: | 2018-12-19 | Last modified: | 2021-05-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo. Clin.Cancer Res., 25, 2019
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6TNC
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TNB
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TN9
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TND
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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5MG2
| Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe | Descriptor: | 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1 | Authors: | Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC) | Deposit date: | 2016-11-20 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains. J. Med. Chem., 60, 2017
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6G37
| Crystal structure of haspin in complex with 5-fluorotubercidin | Descriptor: | 5-fluorotubercidin, PHOSPHATE ION, Serine/threonine-protein kinase haspin | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G3A
| Crystal structure of haspin F605T mutant in complex with 5-iodotubercidin | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G34
| Crystal structure of haspin in complex with 5-iodotubercidin | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, IODIDE ION, ... | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G38
| Crystal structure of haspin in complex with tubercidin | Descriptor: | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G33
| Crystal structure of CLK1 in complex with 5-iodotubercidin | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Dual specificity protein kinase CLK1, IODIDE ION, ... | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G35
| Crystal structure of haspin in complex with 5-bromotubercidin | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-bromotubercidin, BROMIDE ION, ... | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G39
| Crystal structure of haspin F605Y mutant in complex with 5-iodotubercidin | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, (4R)-2-METHYLPENTANE-2,4-DIOL, IODIDE ION, ... | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G36
| Crystal structure of haspin in complex with 5-chlorotubercidin | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-chlorotubercidin, COBALT (II) ION, ... | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-24 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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