6TQ6
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![BU of 6tq6 by Molmil](/molmil-images/mine/6tq6) | Crystal structure of the Orexin-1 receptor in complex with Compound 14 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-16 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.546 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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3J8F
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![BU of 3j8f by Molmil](/molmil-images/mine/3j8f) | Cryo-EM reconstruction of poliovirus-receptor complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Capsid protein VP1, ... | Authors: | Strauss, M, Filman, D.J, Belnap, D.M, Cheng, N, Noel, R.T, Hogle, J.M. | Deposit date: | 2014-10-20 | Release date: | 2015-02-11 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Nectin-Like Interactions between Poliovirus and Its Receptor Trigger Conformational Changes Associated with Cell Entry. J.Virol., 89, 2015
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6WGH
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7BXW
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![BU of 7bxw by Molmil](/molmil-images/mine/7bxw) | |
6C69
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![BU of 6c69 by Molmil](/molmil-images/mine/6c69) | Structure of glycolipid aGSA[12,6P] in complex with mouse CD1d | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | Authors: | Zajonc, D.M, Wang, J. | Deposit date: | 2018-01-18 | Release date: | 2019-01-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.937 Å) | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides. J.Biol.Chem., 294, 2019
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6C6E
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![BU of 6c6e by Molmil](/molmil-images/mine/6c6e) | Structure of glycolipid aGSA[26,6P] in complex with mouse CD1d | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | Authors: | Zajonc, D.M, Wang, J. | Deposit date: | 2018-01-18 | Release date: | 2019-01-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides. J.Biol.Chem., 294, 2019
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6O1W
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![BU of 6o1w by Molmil](/molmil-images/mine/6o1w) | Structure of pCW3 conjugation coupling protein TcpA monomer orthorhombic crystal form | Descriptor: | DNA translocase coupling protein, beta-D-glucopyranose | Authors: | Traore, D.A.K, Ahktar, N, Torres, V.T, Adams, V, Coulibaly, F, Panjikar, S, Caradoc-Davies, T.T, Rood, J.I, Whisstock, J.C. | Deposit date: | 2019-02-22 | Release date: | 2020-02-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of pCW3 conjugation coupling protein TcpA To be published
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7BWW
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![BU of 7bww by Molmil](/molmil-images/mine/7bww) | Structure of the engineered metallo-Diels-Alderase DA7 W16S | Descriptor: | ACETIC ACID, BENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Basler, S, Mori, T, Hilvert, D. | Deposit date: | 2020-04-16 | Release date: | 2021-04-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold. Nat.Chem., 13, 2021
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6Q5Y
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5LSY
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![BU of 5lsy by Molmil](/molmil-images/mine/5lsy) | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | Descriptor: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | Authors: | Tisi, D, Pathuri, P, Heightman, T. | Deposit date: | 2016-09-05 | Release date: | 2016-10-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives. ACS Chem. Biol., 11, 2016
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7BX1
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6Y2F
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![BU of 6y2f by Molmil](/molmil-images/mine/6y2f) | Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Zhang, L, Lin, D, Sun, X, Hilgenfeld, R. | Deposit date: | 2020-02-15 | Release date: | 2020-03-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
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5LT6
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![BU of 5lt6 by Molmil](/molmil-images/mine/5lt6) | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | Descriptor: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | Authors: | Tisi, D, Pathuri, P, Heightman, T. | Deposit date: | 2016-09-06 | Release date: | 2016-10-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives. ACS Chem. Biol., 11, 2016
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6GQJ
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![BU of 6gqj by Molmil](/molmil-images/mine/6gqj) | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 18) | Descriptor: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Mast/stem cell growth factor receptor Kit | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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8KE2
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![BU of 8ke2 by Molmil](/molmil-images/mine/8ke2) | PylRS C-terminus domain mutant bound with L-3-trifluoromethylphenylalanine and AMPNP | Descriptor: | (2S)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | Deposit date: | 2023-08-11 | Release date: | 2023-11-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.19639969 Å) | Cite: | Rational design of the genetic code expansion toolkit for in vivo encoding of D-amino acids. Front Genet, 14, 2023
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6GRC
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![BU of 6grc by Molmil](/molmil-images/mine/6grc) | eukaryotic junction-resolving enzyme GEN-1 binding with Sodium | Descriptor: | DNA (5'-D(*TP*AP*CP*CP*CP*AP*CP*CP*AP*CP*CP*GP*CP*TP*CP*A)-3'), DNA (5'-D(*TP*GP*AP*GP*CP*GP*GP*TP*GP*GP*TP*TP*GP*GP*T)-3'), MAGNESIUM ION, ... | Authors: | Lilley, D.M.J, Liu, Y, Freeman, D.J. | Deposit date: | 2018-06-11 | Release date: | 2018-09-26 | Last modified: | 2019-02-13 | Method: | X-RAY DIFFRACTION (2.452 Å) | Cite: | A monovalent ion in the DNA binding interface of the eukaryotic junction-resolving enzyme GEN1. Nucleic Acids Res., 46, 2018
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8OVX
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![BU of 8ovx by Molmil](/molmil-images/mine/8ovx) | Cryo-EM structure of yeast CENP-OPQU+ bound to the CENP-A N-terminus | Descriptor: | Inner kinetochore subunit AME1, Inner kinetochore subunit CTF19, Inner kinetochore subunit MCM21, ... | Authors: | Dendooven, T.D, Zhang, Z, Yang, J, McLaughlin, S, Schwabb, J, Scheres, S, Yatskevich, S. | Deposit date: | 2023-04-26 | Release date: | 2023-08-09 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Cryo-EM structure of the complete inner kinetochore of the budding yeast point centromere. Sci Adv, 9, 2023
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8OL6
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![BU of 8ol6 by Molmil](/molmil-images/mine/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
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6Q3D
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![BU of 6q3d by Molmil](/molmil-images/mine/6q3d) | Dye type peroxidase Aa from Streptomyces lividans: 235.2 kGy structure | Descriptor: | Deferrochelatase/peroxidase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ebrahim, A, Moreno-Chicano, T, Worrall, J.A.R, Strange, R.W, Axford, D, Sherrell, D.A, Appleby, M, Owen, R.L. | Deposit date: | 2018-12-04 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj, 6, 2019
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6SS5
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![BU of 6ss5 by Molmil](/molmil-images/mine/6ss5) | Structure of the arginase-2-inhibitory human antigen-binding fragment Fab C0020187 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Burschowsky, D, Addyman, A, Fiedler, S, Groves, M, Haynes, S, Seewooruthun, C, Carr, M. | Deposit date: | 2019-09-06 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Extensive sequence and structural evolution of Arginase 2 inhibitory antibodies enabled by an unbiased approach to affinity maturation. Proc.Natl.Acad.Sci.USA, 117, 2020
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5MO6
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![BU of 5mo6 by Molmil](/molmil-images/mine/5mo6) | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | Descriptor: | 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid, ACETATE ION, Casein kinase II subunit alpha, ... | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.825 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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5MQN
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![BU of 5mqn by Molmil](/molmil-images/mine/5mqn) | Glycoside hydrolase BT_0986 | Descriptor: | CALCIUM ION, Glycosyl hydrolases family 2, sugar binding domain | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | Deposit date: | 2016-12-20 | Release date: | 2017-03-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions. Nature, 544, 2017
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8OQH
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![BU of 8oqh by Molmil](/molmil-images/mine/8oqh) | |
8G7L
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![BU of 8g7l by Molmil](/molmil-images/mine/8g7l) | ATP-bound mtHsp60 V72I | Descriptor: | 60 kDa heat shock protein, mitochondrial, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | Deposit date: | 2023-02-16 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly. Biorxiv, 2023
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4YTM
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![BU of 4ytm by Molmil](/molmil-images/mine/4ytm) | Crystal structure of Mitochondrial rhodoquinol-fumarate reductase from Ascaris suum with N-biphenyl-3-yl-2-(trifluoromethyl)benzamide | Descriptor: | Cytochrome b-large subunit, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | Authors: | Harada, S, Shiba, T, Sato, D, Yamamoto, A, Nagahama, M, Yone, A, Inaoka, D.K, Sakamoto, K, Inoue, M, Honma, T, Kita, K. | Deposit date: | 2015-03-18 | Release date: | 2015-08-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structural Insights into the Molecular Design of Flutolanil Derivatives Targeted for Fumarate Respiration of Parasite Mitochondria Int J Mol Sci, 16, 2015
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