7BRP
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8A9L
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![BU of 8a9l by Molmil](/molmil-images/mine/8a9l) | Cryo-EM structure of alpha-synuclein filaments from Parkinson's disease and dementia with Lewy bodies | Descriptor: | Alpha-synuclein, Unknown fragment | Authors: | Yang, Y, Shi, Y, Schweighauser, M, Zhang, X.J, Kotecha, A, Murzin, A.G, Garringer, H.J, Cullinane, P, Saito, Y, Foroud, T, Warner, T.T, Hasegawa, K, Vidal, R, Murayama, S, Revesz, T, Ghetti, B, Hasegawa, M, Lashley, T, Scheres, H.W.S, Goedert, M. | Deposit date: | 2022-06-28 | Release date: | 2022-08-31 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.2 Å) | Cite: | Structures of alpha-synuclein filaments from human brains with Lewy pathology. Nature, 610, 2022
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5A8Y
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![BU of 5a8y by Molmil](/molmil-images/mine/5a8y) | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, MALONATE ION, ... | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | Deposit date: | 2015-07-17 | Release date: | 2016-08-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: In Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in a Pulmonary Arterial Hypertension Rat Model. Chemmedchem, 11, 2016
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7RA5
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![BU of 7ra5 by Molmil](/molmil-images/mine/7ra5) | CDK2 IN COMPLEX WITH COMPOUND 4 | Descriptor: | 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine, Cyclin-dependent kinase 2 | Authors: | Marineau, J.J, Malojcic, G. | Deposit date: | 2021-06-30 | Release date: | 2021-11-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7. J.Med.Chem., 65, 2022
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6TJM
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![BU of 6tjm by Molmil](/molmil-images/mine/6tjm) | Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by Pyrrolidone1 | Descriptor: | 14-3-3 protein sigma, 5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid, C-terminal phosphopeptide of human estrogen receptor alpha, ... | Authors: | Andrei, S.A, Bosica, F, Ottmann, C, O'Mahony, G. | Deposit date: | 2019-11-26 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design of Drug-Like Protein-Protein Interaction Stabilizers Guided By Chelation-Controlled Bioactive Conformation Stabilization. Chemistry, 26, 2020
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5CE6
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![BU of 5ce6 by Molmil](/molmil-images/mine/5ce6) | N-terminal domain of FACT complex subunit SPT16 from Cicer arietinum (chickpea) | Descriptor: | ACETATE ION, FACT-Spt16, POTASSIUM ION, ... | Authors: | Are, V.N, Ghosh, B, Kumar, A, Makde, R. | Deposit date: | 2015-07-06 | Release date: | 2016-04-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure and dynamics of Spt16N-domain of FACT complex from Cicer arietinum. Int.J.Biol.Macromol., 88, 2016
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6TLF
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![BU of 6tlf by Molmil](/molmil-images/mine/6tlf) | human 14-3-3 sigma isoform in complex with IMP | Descriptor: | 14-3-3 protein sigma, INOSINIC ACID, SULFATE ION | Authors: | Tassone, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-12-02 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction. Acs Chem.Biol., 15, 2020
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6QDR
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![BU of 6qdr by Molmil](/molmil-images/mine/6qdr) | Crystal structure of 14-3-3sigma in complex with a PAK6 pT99 phosphopeptide | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, CHLORIDE ION, ... | Authors: | Andrei, S.A, Kaplan, A, Fournier, A.E, Ottman, C. | Deposit date: | 2019-01-02 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.615 Å) | Cite: | Polypharmacological Perturbation of the 14-3-3 Adaptor Protein Interactome Stimulates Neurite Outgrowth. Cell Chem Biol, 27, 2020
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6SQ3
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![BU of 6sq3 by Molmil](/molmil-images/mine/6sq3) | Crystal structure of mouse PRMT6 in complex with inhibitor U1 | Descriptor: | Protein arginine N-methyltransferase 6, [[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]-azanyl-methylidene]azanium | Authors: | Bonnefond, L, Cavarelli, J. | Deposit date: | 2019-09-03 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of mouse PRMT6 in complex with inhibitors To Be Published
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6SQI
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6SLW
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![BU of 6slw by Molmil](/molmil-images/mine/6slw) | Fragment AZ-004 binding at the TAZpS89/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 4-methyl-5-phenyl-thiophene-2-carboximidamide, WW domain-containing transcription regulator protein 1 | Authors: | Ottmann, C, Wolter, M, Guillory, X, Leysen, S, Genet, S, Somsen, B, Patel, J, Castaldi, P. | Deposit date: | 2019-08-20 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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5A14
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![BU of 5a14 by Molmil](/molmil-images/mine/5a14) | Human CDK2 with type II inhibitor | Descriptor: | 1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea, CYCLIN-DEPENDENT KINASE 2 | Authors: | Alexander, L.T, Elkins, J.M, Kopec, J, Fedorov, O, Savitsky, P.A, Moebitz, H, Cowan-Jacob, S.W, Szklarz, M, Pike, A.C.W, Carpenter, E.P, Krojer, T, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2015-04-27 | Release date: | 2015-07-22 | Last modified: | 2019-10-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Type II Inhibitors Targeting Cdk2. Acs Chem.Biol., 10, 2015
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6XT9
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![BU of 6xt9 by Molmil](/molmil-images/mine/6xt9) | Subunits BBS 1,4,8,9,18 of the human BBSome complex | Descriptor: | BBSome-interacting protein 1, Bardet-Biedl syndrome 1 protein, Bardet-Biedl syndrome 4 protein, ... | Authors: | Klink, B.U, Raunser, S, Gatsogiannis, C. | Deposit date: | 2020-01-15 | Release date: | 2020-01-29 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structure of the human BBSome core complex. Elife, 9, 2020
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5A8X
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![BU of 5a8x by Molmil](/molmil-images/mine/5a8x) | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neutrophil elastase, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | Deposit date: | 2015-07-17 | Release date: | 2016-08-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model. ChemMedChem, 11, 2016
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5A0A
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![BU of 5a0a by Molmil](/molmil-images/mine/5a0a) | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, ... | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | Deposit date: | 2015-04-17 | Release date: | 2015-08-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases. ChemMedChem, 10, 2015
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6XYQ
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![BU of 6xyq by Molmil](/molmil-images/mine/6xyq) | Multiple system atrophy Type II-2 alpha-synuclein filament | Descriptor: | Alpha-synuclein | Authors: | Schweighauser, M, Shi, Y, Tarutani, A, Kametani, F, Murzin, A.G, Ghetti, B, Matsubara, T, Tomita, T, Ando, T, Hasegawa, K, Murayama, S, Yoshida, M, Hasegawa, M, Scheres, S.H.W, Goedert, M. | Deposit date: | 2020-01-30 | Release date: | 2020-02-12 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structures of alpha-synuclein filaments from multiple system atrophy. Nature, 585, 2020
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6W66
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![BU of 6w66 by Molmil](/molmil-images/mine/6w66) | The structure of the F64A, S172A mutant Keap1-BTB domain in complex with SKP1-FBXL17 | Descriptor: | F-box/LRR-repeat protein 17, Kelch-like ECH-associated protein 1, S-phase kinase-associated protein 1 | Authors: | Mena, E.L, Gee, C.L, Kuriyan, J, Rape, M. | Deposit date: | 2020-03-16 | Release date: | 2020-08-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Structural basis for dimerization quality control. Nature, 586, 2020
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6TA0
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![BU of 6ta0 by Molmil](/molmil-images/mine/6ta0) | Human NAMPT in complex with nicotinic acid and phosphoribosyl pyrophosphate | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, GLYCEROL, NICOTINIC ACID, ... | Authors: | Houry, D, Raasakka, A, Kursula, P, Ziegler, M. | Deposit date: | 2019-10-29 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Identification of structural determinants of NAMPT activity and substrate selectivity To Be Published
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6QHM
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![BU of 6qhm by Molmil](/molmil-images/mine/6qhm) | 14-3-3 sigma with RelA/p65 binding site pS281 | Descriptor: | 14-3-3 protein sigma, LEU-SEP-GLU | Authors: | Wolter, M, Ottmann, C. | Deposit date: | 2019-01-16 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Selectivity via Cooperativity: Preferential Stabilization of the p65/14-3-3 Interaction with Semisynthetic Natural Products. J.Am.Chem.Soc., 142, 2020
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6TL3
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![BU of 6tl3 by Molmil](/molmil-images/mine/6tl3) | Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by a Pyrrolidone1 derivative | Descriptor: | 14-3-3 protein sigma, 5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid, Estrogen receptor | Authors: | Andrei, S.A, Bosica, F, Ottmann, C, O'Mahony, G. | Deposit date: | 2019-11-30 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.455 Å) | Cite: | Design of Drug-Like Protein-Protein Interaction Stabilizers Guided By Chelation-Controlled Bioactive Conformation Stabilization. Chemistry, 26, 2020
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6TD3
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![BU of 6td3 by Molmil](/molmil-images/mine/6td3) | Structure of DDB1 bound to CR8-engaged CDK12-cyclinK | Descriptor: | (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cyclin-K, Cyclin-dependent kinase 12, ... | Authors: | Bunker, R.D, Petzold, G, Kozicka, Z, Thoma, N.H. | Deposit date: | 2019-11-07 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | The CDK inhibitor CR8 acts as a molecular glue degrader that depletes cyclin K. Nature, 585, 2020
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5BQ8
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![BU of 5bq8 by Molmil](/molmil-images/mine/5bq8) | Crystal structure of Norrin, a Wnt signalling activator, Crystal Form II | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Norrin | Authors: | Chang, T.-H, Hsieh, F.-L, Harlos, K, Jones, E.Y. | Deposit date: | 2015-05-28 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan. Elife, 4, 2015
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7P2V
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![BU of 7p2v by Molmil](/molmil-images/mine/7p2v) | Crystal structure of Schistosoma mansoni HDAC8 in complex with a 4-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site | Descriptor: | 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, DI(HYDROXYETHYL)ETHER, Histone deacetylase 8, ... | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem., 298, 2022
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6TM7
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![BU of 6tm7 by Molmil](/molmil-images/mine/6tm7) | Human 14-3-3 sigma isoform in complex with PLP | Descriptor: | 14-3-3 protein sigma, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Tassone, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-12-03 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction. Acs Chem.Biol., 15, 2020
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7P2T
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![BU of 7p2t by Molmil](/molmil-images/mine/7p2t) | Tetartohedrally twinned crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, bromine derivative | Descriptor: | 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, CHLORIDE ION, Histone deacetylase 8, ... | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem., 298, 2022
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