6ZHN
 
 | | 3D electron diffraction structure of thaumatin from Thaumatococcus daniellii | | Descriptor: | CHLORIDE ION, Thaumatin-1 | | Authors: | Blum, T, Housset, D, Clabbers, M.T.B, van Genderen, E, Schoehn, G, Ling, W.L, Abrahams, J.P. | | Deposit date: | 2020-06-23 | | Release date: | 2021-01-27 | | Last modified: | 2024-10-16 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.76 Å) | | Cite: | Statistically correcting dynamical electron scattering improves the refinement of protein nanocrystals, including charge refinement of coordinated metals.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
6ZKI
 | | Complex I with NADH, open2 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Kampjut, D, Sazanov, L.A. | | Deposit date: | 2020-06-30 | | Release date: | 2020-10-07 | | Last modified: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | The coupling mechanism of mammalian respiratory complex I.
Science, 370, 2020
|
|
6ZKH
 | | Complex I with NADH, open1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Kampjut, D, Sazanov, L.A. | | Deposit date: | 2020-06-30 | | Release date: | 2020-10-07 | | Last modified: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | The coupling mechanism of mammalian respiratory complex I.
Science, 370, 2020
|
|
6YYL
 | | Crystal structure of S. pombe Mei2 RRM3 domain | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Meiosis protein mei2, ... | | Authors: | Graille, M, Hazra, D. | | Deposit date: | 2020-05-05 | | Release date: | 2020-12-23 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A scaffold lncRNA shapes the mitosis to meiosis switch.
Nat Commun, 12, 2021
|
|
6ZKV
 | | Deactive complex I, open4 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Kampjut, D, Sazanov, L.A. | | Deposit date: | 2020-06-30 | | Release date: | 2020-10-07 | | Last modified: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | The coupling mechanism of mammalian respiratory complex I.
Science, 370, 2020
|
|
8BN6
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL3021 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | | Authors: | Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2022-11-12 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate Staphylococcus aureus .
J.Med.Chem., 66, 2023
|
|
5A00
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
|
|
4ZZZ
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
|
|
8V2F
 | | Crystal structure of IRAK4 kinase domain with compound 9 | | Descriptor: | CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-22 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
|
|
8V2L
 | | Crystal structure of IRAK4 kinase domain with compound 8 | | Descriptor: | 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-22 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
|
|
8V1O
 | | Crystal structure of IRAK4 kinase domain with compound 4 | | Descriptor: | CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-21 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
|
|
2B96
 | | Third Calcium ion found in an inhibitor bound phospholipase A2 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-METHOXYBENZOIC ACID, CALCIUM ION, ... | | Authors: | Sekar, K, Velmurugan, D, Yamane, T, Tsai, M.D. | | Deposit date: | 2005-10-11 | | Release date: | 2006-03-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Third Calcium ion found in an inhibitor bound phospholipase A2
Acta Crystallogr.,Sect.D, 62, 2006
|
|
5F2P
 | | Crystal structure of the BRD9 bromodomain in complex with compound 3. | | Descriptor: | 2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one, BRD9 | | Authors: | Nar, H, Fiegen, D, Zoephel, A, Bader, G. | | Deposit date: | 2015-12-02 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
|
|
4Y0I
 | | GABA-aminotransferase inactivated by conformationally-restricted inactivator | | Descriptor: | 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Wu, R, Sanishvili, R, Lee, H.V, Dustin, D.H, Emma, D, Neil, K, Silverman, R.B, Liu, D. | | Deposit date: | 2015-02-06 | | Release date: | 2016-02-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.662 Å) | | Cite: | GABA-aminotransferase inactivated by conformationally-restricted inactivator
To Be Published
|
|
5ICP
 | | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K. | | Deposit date: | 2016-02-23 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
|
|
5IDN
 | | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-methanone | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K. | | Deposit date: | 2016-02-24 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
|
|
8OL6
 | | Murine type II Abeta fibril from tgAPPSwe mouse | | Descriptor: | Amyloid-beta protein 42 | | Authors: | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
|
|
5A0C
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile, 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, ... | | 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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 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
|
|
8OL2
 | | Murine type II Abeta fibril from APP23 mouse | | Descriptor: | Amyloid-beta protein 42 | | Authors: | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
|
|
8OL3
 | | Murine type III Abeta fibril from APP/PS1 mouse | | Descriptor: | Amyloid-beta protein 42 | | Authors: | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
|
|
8OLN
 | | DI1 Abeta fibril from tg-SwDI mouse | | Descriptor: | Amyloid-beta protein 42 | | Authors: | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
|
|
8OLQ
 | | DI3 Abeta fibril from tg-SwDI mouse | | Descriptor: | Amyloid-beta protein 42 | | Authors: | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
|
|
8OL5
 | | Murine type II Abeta fibril from ARTE10 mouse | | Descriptor: | Amyloid-beta protein 42 | | Authors: | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
|
|
8OL7
 | | MurineArc type I Abeta fibril from tg-APPArcSwe mouse | | Descriptor: | Amyloid-beta protein 42 | | Authors: | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
|
|
8OLG
 | | DI2 Abeta fibril from tg-SwDI mouse | | Descriptor: | Amyloid-beta protein 42 | | Authors: | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
|
|
