8AWW
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![BU of 8aww by Molmil](/molmil-images/mine/8aww) | Transthyretin conjugated with a tafamidis derivative | Descriptor: | Transthyretin, ~{N}-(6-azanylhexyl)-2-[3,5-bis(chloranyl)phenyl]-1,3-benzoxazole-6-carboxamide | Authors: | Cerofolini, L, Vasa, K, Bianconi, E, Salobehaj, M, Cappelli, G, Licciardi, G, Perez-Rafols, A, Padilla Cortes, L.D, Antonacci, S, Rizzo, D, Ravera, E, Calderone, V, Parigi, G, Luchinat, C, Macchiarulo, A, Menichetti, S, Fragai, M. | Deposit date: | 2022-08-30 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates. Angew.Chem.Int.Ed.Engl., 62, 2023
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5AFV
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![BU of 5afv by Molmil](/molmil-images/mine/5afv) | Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1. | Descriptor: | 1,2-ETHANEDIOL, 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium, CHOLINE KINASE ALPHA | Authors: | Serran-Aguilera, L, Nuti, R, Lopez-Cara, L.C, Gallo Mezo, M.A, Macchiarulo, A, Entrena, A, Hurtado-Guerrero, R. | Deposit date: | 2015-01-26 | Release date: | 2015-03-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Pharmacophore-Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase Alpha1 Mol Inform, 34, 2015
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7A04
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![BU of 7a04 by Molmil](/molmil-images/mine/7a04) | Structure of human CKa1 in complex with compound b | Descriptor: | 1,2-ETHANEDIOL, 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium, Choline kinase alpha | Authors: | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | Deposit date: | 2020-08-06 | Release date: | 2020-09-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism. Eur.J.Med.Chem., 207, 2020
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7A06
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![BU of 7a06 by Molmil](/molmil-images/mine/7a06) | Structure of human CKa1 in complex with compound o | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha | Authors: | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | Deposit date: | 2020-08-06 | Release date: | 2020-09-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism. Eur.J.Med.Chem., 207, 2020
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3GOY
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![BU of 3goy by Molmil](/molmil-images/mine/3goy) | Crystal structure of human poly(adp-ribose) polymerase 14, catalytic fragment in complex with an inhibitor 3-aminobenzamide | Descriptor: | 3-aminobenzamide, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Moche, M, Lehtio, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kotenyova, T, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-03-20 | Release date: | 2009-04-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors. Nat.Biotechnol., 30, 2012
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4M7B
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![BU of 4m7b by Molmil](/molmil-images/mine/4m7b) | Human tankyrase 2 - catalytic Parp domain in complex with an inhibitor UPF1854 | Descriptor: | 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol, SULFATE ION, Tankyrase-2, ... | Authors: | Karlberg, T, Camaioni, E, Schuler, H. | Deposit date: | 2013-08-12 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, Synthesis, Crystallographic Studies, and Preliminary Biological Appraisal of New Substituted Triazolo[4,3-b]pyridazin-8-amine Derivatives as Tankyrase Inhibitors. J.Med.Chem., 57, 2014
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3SE2
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![BU of 3se2 by Molmil](/molmil-images/mine/3se2) | Human poly(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with 6(5H)-phenanthridinone | Descriptor: | 3-aminobenzamide, CHLORIDE ION, GLYCEROL, ... | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Ekblad, T, Graslund, S, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Thorsell, A.G, Tresaugues, L, Weigelt, J, Siponen, M.I, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-06-10 | Release date: | 2011-07-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors. Nat.Biotechnol., 30, 2012
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3SMJ
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![BU of 3smj by Molmil](/molmil-images/mine/3smj) | Human poly(ADP-ribose) polymerase 14 (Parp14/Artd8) - catalytic domain in complex with a pyrimidine-like inhibitor | Descriptor: | 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, GLYCEROL, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Edwards, A.M, Ekblad, T, Graslund, S, Kouznetsova, E, Nordlund, P, Nyman, T, Thorsell, A.G, Tresaugues, L, Weigelt, J, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-06-28 | Release date: | 2011-07-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors. Nat.Biotechnol., 30, 2012
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3SMI
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![BU of 3smi by Molmil](/molmil-images/mine/3smi) | Human poly(ADP-ribose) polymerase 14 (Parp14/Artd8) - catalytic domain in complex with a quinazoline inhibitor | Descriptor: | 2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Edwards, A.M, Ekblad, T, Graslund, S, Kouznetsova, E, Nordlund, P, Nyman, T, Thorsell, A.G, Tresaugues, L, Weigelt, J, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-06-28 | Release date: | 2011-07-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors. Nat.Biotechnol., 30, 2012
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3P0N
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![BU of 3p0n by Molmil](/molmil-images/mine/3p0n) | Human Tankyrase 2 - Catalytic PARP domain in complex with an inhibitor | Descriptor: | 7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one, GLYCEROL, SULFATE ION, ... | Authors: | Karlberg, T, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kotenyova, T, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Persson, C, Schutz, P, Sehic, A, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-09-29 | Release date: | 2010-10-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors Nat.Biotechnol., 30, 2012
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3P0P
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![BU of 3p0p by Molmil](/molmil-images/mine/3p0p) | Human Tankyrase 2 - Catalytic PARP domain in complex with an inhibitor | Descriptor: | 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one, SULFATE ION, Tankyrase-2, ... | Authors: | Karlberg, T, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kotenyova, T, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Persson, C, Schutz, P, Sehic, A, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-09-29 | Release date: | 2010-10-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors Nat.Biotechnol., 30, 2012
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3P0Q
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![BU of 3p0q by Molmil](/molmil-images/mine/3p0q) | Human Tankyrase 2 - Catalytic PARP domain in complex with an inhibitor | Descriptor: | N-[2-(4-chlorophenyl)ethyl]-6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-amine, SODIUM ION, SULFATE ION, ... | Authors: | Karlberg, T, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kotenyova, T, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Persson, C, Schutz, P, Sehic, A, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-09-29 | Release date: | 2010-10-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors Nat.Biotechnol., 30, 2012
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3MHK
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![BU of 3mhk by Molmil](/molmil-images/mine/3mhk) | Human tankyrase 2 - catalytic PARP domain in complex with 2-(2-pyridyl)-7,8-dihydro-5h-thiino[4,3-d]pyrimidin-4-ol | Descriptor: | 2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, GLYCEROL, Tankyrase-2, ... | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kotenyova, T, Markova, N, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-04-08 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors Nat.Biotechnol., 30, 2012
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3MHJ
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![BU of 3mhj by Molmil](/molmil-images/mine/3mhj) | Human tankyrase 2 - catalytic PARP domain in complex with 1-methyl-3-(trifluoromethyl)-5h-benzo[c][1,8]naphtyridine-6-one | Descriptor: | 1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one, SULFATE ION, Tankyrase-2, ... | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kotenyova, T, Markova, N, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-04-08 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors Nat.Biotechnol., 30, 2012
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