2XHK
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![BU of 2xhk by Molmil](/molmil-images/mine/2xhk) | |
5XYL
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4ACC
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![BU of 4acc by Molmil](/molmil-images/mine/4acc) | GSK3b in complex with inhibitor | Descriptor: | 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE, DIMETHYL SULFOXIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Xue, Y, Ormo, M. | Deposit date: | 2011-12-14 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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4ACH
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![BU of 4ach by Molmil](/molmil-images/mine/4ach) | GSK3b in complex with inhibitor | Descriptor: | 3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Xue, Y, Ormo, M. | Deposit date: | 2011-12-15 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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2XP7
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![BU of 2xp7 by Molmil](/molmil-images/mine/2xp7) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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8FP5
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![BU of 8fp5 by Molmil](/molmil-images/mine/8fp5) | CDK2 liganded with ATP and Mg2+ | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cyclin-dependent kinase 2, ... | Authors: | Schonbrunn, E, Sun, L. | Deposit date: | 2023-01-04 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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4ACD
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![BU of 4acd by Molmil](/molmil-images/mine/4acd) | GSK3b in complex with inhibitor | Descriptor: | 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Xue, Y, Ormo, M. | Deposit date: | 2011-12-15 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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8FF8
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6VOA
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![BU of 6voa by Molmil](/molmil-images/mine/6voa) | Cryo-EM structure of the BBSome-ARL6 complex | Descriptor: | ADP-ribosylation factor-like protein 6, BBS1 domain-containing protein, Bardet-Biedl syndrome 18 protein, ... | Authors: | Yang, S, Walz, T, Nachury, M.V. | Deposit date: | 2020-01-30 | Release date: | 2020-06-24 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Near-atomic structures of the BBSome reveal the basis for BBSome activation and binding to GPCR cargoes. Elife, 9, 2020
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6CQ5
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![BU of 6cq5 by Molmil](/molmil-images/mine/6cq5) | TBK1 in Complex with Sulfone Analog of Amlexanox | Descriptor: | 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2018-03-14 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.354 Å) | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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6W6D
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![BU of 6w6d by Molmil](/molmil-images/mine/6w6d) | Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor | Descriptor: | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-16 | Release date: | 2020-04-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6. J.Med.Chem., 64, 2021
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6CQ4
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![BU of 6cq4 by Molmil](/molmil-images/mine/6cq4) | TBK1 in Complex with Cyclohexyl Analog of Amlexanox | Descriptor: | 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2018-03-14 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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2VII
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![BU of 2vii by Molmil](/molmil-images/mine/2vii) | PspF1-275-Mg-AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, PSP OPERON TRANSCRIPTIONAL ACTIVATOR | Authors: | Joly, N, Rappas, M, Buck, M, Zhang, X. | Deposit date: | 2007-12-04 | Release date: | 2008-01-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Trapping of a Transcription Complex Using a New Nucleotide Analogue: AMP Aluminium Fluoride J.Mol.Biol., 375, 2008
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5V4B
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![BU of 5v4b by Molmil](/molmil-images/mine/5v4b) | Crystal structure of the Skp1-FBXW7-DISC1 complex | Descriptor: | DISC1 peptide, F-box/WD repeat-containing protein 7, IMIDAZOLE, ... | Authors: | Li, Y, Baillie, G.S, Hao, B. | Deposit date: | 2017-03-08 | Release date: | 2017-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | FBXW7 regulates DISC1 stability via the ubiquitin-proteosome system. Mol. Psychiatry, 23, 2018
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6BOE
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![BU of 6boe by Molmil](/molmil-images/mine/6boe) | TBK1 in complex with amide-coupled tetrazole analog of amlexanox | Descriptor: | 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2017-11-19 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.598 Å) | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition. Mol. Pharmacol., 94, 2018
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5ZJT
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![BU of 5zjt by Molmil](/molmil-images/mine/5zjt) | Structure of AbdB/Exd complex bound to a 'Black14' DNA sequence | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*AP*AP*AP*TP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*AP*TP*TP*TP*AP*TP*CP*AP*TP*GP*C)-3'), Homeobox protein abdominal-B, ... | Authors: | Zeiske, T, Baburajendran, N, Kaczynska, A, Mann, R, Honig, B, Shapiro, L, Palmer, A.G. | Deposit date: | 2018-03-22 | Release date: | 2018-08-29 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Intrinsic DNA Shape Accounts for Affinity Differences between Hox-Cofactor Binding Sites. Cell Rep, 24, 2018
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2XP9
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![BU of 2xp9 by Molmil](/molmil-images/mine/2xp9) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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2XMY
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![BU of 2xmy by Molmil](/molmil-images/mine/2xmy) | Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents | Descriptor: | 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Wang, S, Griffiths, G, Midgley, C.A, Barnett, A.L, Cooper, M, Grabarek, J, Ingram, L, Jackson, W, Kontopidis, G, McClue, S.J, McInnes, C, McLachlan, J, Meades, C, Mezna, M, Stuart, I, Thomas, M.P, Zheleva, D.I, Lane, D.P, Jackson, R.C, Glover, D.M, Blake, D.G, Fischer, P.M. | Deposit date: | 2010-07-29 | Release date: | 2010-11-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Characterisation of 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Transcriptional Cdk Inhibitors as Anticancer Agents Chem.Biol., 17, 2010
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2XP3
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![BU of 2xp3 by Molmil](/molmil-images/mine/2xp3) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 5-(2-METHOXYPHENYL)-2-FUROIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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2XP5
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![BU of 2xp5 by Molmil](/molmil-images/mine/2xp5) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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6W9K
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5WCF
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![BU of 5wcf by Molmil](/molmil-images/mine/5wcf) | Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) | Descriptor: | (5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Dong, A, Zeng, H, Hutch, A, Seitova, A, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-06-30 | Release date: | 2017-08-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | The Crystal Structure of Human HMT1 hnRNP methyltransferase-like protein 6 in complex with MTLLE1441 to be published
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2XPA
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![BU of 2xpa by Molmil](/molmil-images/mine/2xpa) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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1W98
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![BU of 1w98 by Molmil](/molmil-images/mine/1w98) | The structural basis of CDK2 activation by cyclin E | Descriptor: | CELL DIVISION PROTEIN KINASE 2, G1/S-SPECIFIC CYCLIN E1 | Authors: | Lowe, E.D, Honda, R, Dubinina, E, Skamnaki, V, Cook, A, Johnson, L.N. | Deposit date: | 2004-10-07 | Release date: | 2005-02-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The Structure of Cyclin E1/Cdk2: Implications for Cdk2 Activation and Cdk2-Independent Roles Embo J., 24, 2005
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7SZ3
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![BU of 7sz3 by Molmil](/molmil-images/mine/7sz3) | Mouse PARP13/ZAP ZnF5-WWE1-WWE2 bound to ADPr | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, GLYCEROL, PHOSPHATE ION, ... | Authors: | Ayanath Kuttiyatveetil, J.R, Pascal, J.M. | Deposit date: | 2021-11-25 | Release date: | 2022-10-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures and functional analysis of the ZnF5-WWE1-WWE2 region of PARP13/ZAP define a distinctive mode of engaging poly(ADP-ribose). Cell Rep, 41, 2022
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