7BS6
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![BU of 7bs6 by Molmil](/molmil-images/mine/7bs6) | Bovine Pancreatic Trypsin with 2-Methyltryptamine (Cryo) | Descriptor: | 2-(2-methyl-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | Deposit date: | 2020-03-30 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis. Chem Sci, 11, 2020
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8CZV
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![BU of 8czv by Molmil](/molmil-images/mine/8czv) | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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6VCB
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![BU of 6vcb by Molmil](/molmil-images/mine/6vcb) | Cryo-EM structure of the Glucagon-like peptide-1 receptor in complex with G protein, GLP-1 peptide and a positive allosteric modulator | Descriptor: | 1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole, Glucagon-like peptide 1, Glucagon-like peptide 1 receptor, ... | Authors: | Sun, B, Feng, D, Bueno, A, Kobilka, B, Sloop, K. | Deposit date: | 2019-12-20 | Release date: | 2020-07-22 | Last modified: | 2020-09-30 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural insights into probe-dependent positive allosterism of the GLP-1 receptor. Nat.Chem.Biol., 16, 2020
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6VCR
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![BU of 6vcr by Molmil](/molmil-images/mine/6vcr) | Crystal structure of E.coli RppH in complex with CTP | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, PYROPHOSPHATE, RNA pyrophosphohydrolase, ... | Authors: | Gao, A, Vasilyev, N, Kaushik, A, Duan, W, Serganov, A. | Deposit date: | 2019-12-21 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Principles of RNA and nucleotide discrimination by the RNA processing enzyme RppH. Nucleic Acids Res., 48, 2020
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7T17
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![BU of 7t17 by Molmil](/molmil-images/mine/7t17) | |
7SSH
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![BU of 7ssh by Molmil](/molmil-images/mine/7ssh) | |
6WD3
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![BU of 6wd3 by Molmil](/molmil-images/mine/6wd3) | Cryo-EM of elongating ribosome with EF-Tu*GTP elucidates tRNA proofreading (Cognate Structure II-B1) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Loveland, A.B, Demo, G, Korostelev, A.A. | Deposit date: | 2020-03-31 | Release date: | 2020-07-08 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Cryo-EM of elongating ribosome with EF-Tu•GTP elucidates tRNA proofreading. Nature, 584, 2020
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8TL7
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6VBA
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![BU of 6vba by Molmil](/molmil-images/mine/6vba) | Structure of human Uracil DNA Glycosylase (UDG) bound to Aurintricarboxylic acid (ATA) | Descriptor: | 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid), Uracil-DNA glycosylase | Authors: | Moiani, D, Arvai, A.S, Tainer, J.A. | Deposit date: | 2019-12-18 | Release date: | 2021-03-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An effective human uracil-DNA glycosylase inhibitor targets the open pre-catalytic active site conformation. Prog.Biophys.Mol.Biol., 163, 2021
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8CZX
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![BU of 8czx by Molmil](/molmil-images/mine/8czx) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZW
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![BU of 8czw by Molmil](/molmil-images/mine/8czw) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8FK3
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![BU of 8fk3 by Molmil](/molmil-images/mine/8fk3) | |
6RCW
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![BU of 6rcw by Molmil](/molmil-images/mine/6rcw) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-053 | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2019-04-11 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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6N97
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![BU of 6n97 by Molmil](/molmil-images/mine/6n97) | Methylmalonyl-CoA decarboxylase in complex with 2-sulfonate-propionyl-amino(dethia)-CoA | Descriptor: | (2R)-sulfonatepropionyl-amino(dethia)-CoA, (2S)-sulfonatepropionyl-amino(dethia)-CoA, IMIDAZOLE, ... | Authors: | Stunkard, L.M, Dixon, A.D, Huth, T.J, Lohman, J.R. | Deposit date: | 2018-11-30 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Sulfonate/Nitro Bearing Methylmalonyl-Thioester Isosteres Applied to Methylmalonyl-CoA Decarboxylase Structure-Function Studies. J. Am. Chem. Soc., 141, 2019
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6WGW
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![BU of 6wgw by Molmil](/molmil-images/mine/6wgw) | CYP101D1 D259E Hydroxycamphor bound | Descriptor: | 5-EXO-HYDROXYCAMPHOR, CAMPHOR, Cytochrome P450 101D1, ... | Authors: | Amaya, J.A, Poulos, T.L, Batabyal, D. | Deposit date: | 2020-04-06 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1. Biochemistry, 59, 2020
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7NXI
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![BU of 7nxi by Molmil](/molmil-images/mine/7nxi) | PAF-D19S in 50 v/v % DMSO-water solution | Descriptor: | Pc24g00380 protein | Authors: | Czajlik, A, Batta, G. | Deposit date: | 2021-03-18 | Release date: | 2022-03-30 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | DMSO-Induced Unfolding of the Antifungal Disulfide Protein PAF and Its Inactive Variant: A Combined NMR and DSC Study. Int J Mol Sci, 24, 2023
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5M4H
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![BU of 5m4h by Molmil](/molmil-images/mine/5m4h) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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7T83
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5M4M
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![BU of 5m4m by Molmil](/molmil-images/mine/5m4m) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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7T84
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![BU of 7t84 by Molmil](/molmil-images/mine/7t84) | Structure of angiotensin II type I receptor (AT1R) nanobody antagonist AT118i4h32 G26D T57I variant | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Nemeth, G.R, Skiba, M.A, Kruse, A.C. | Deposit date: | 2021-12-15 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An in silico method to assess antibody fragment polyreactivity. Nat Commun, 13, 2022
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5M5E
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![BU of 5m5e by Molmil](/molmil-images/mine/5m5e) | Crystal structure of a interleukin-2 variant in complex with interleukin-2 receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | Authors: | Klein, C, Freimoser-Grundschober, A, Waldhauer, I, Stihle, M, Birk, M, Benz, J. | Deposit date: | 2016-10-21 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cergutuzumab amunaleukin (CEA-IL2v), a CEA-targeted IL-2 variant-based immunocytokine for combination cancer immunotherapy: Overcoming limitations of aldesleukin and conventional IL-2-based immunocytokines. Oncoimmunology, 6, 2017
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7QS8
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![BU of 7qs8 by Molmil](/molmil-images/mine/7qs8) | Structural insight into the Scribble PDZ domains interaction with the oncogenic Human T-cell lymphotrophic virus-1 (HTLV-1) Tax1 | Descriptor: | Protein Tax-1, Protein scribble homolog | Authors: | Javorsky, A, Soares da Costa, T.P, Mackie, E.R, Humbert, P.O, Kvansakul, M. | Deposit date: | 2022-01-13 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural insight into the Scribble PDZ domains interaction with the oncogenic Human T-cell lymphotrophic virus-1 (HTLV-1) Tax1 PBM. Febs J., 290, 2023
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7TC3
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![BU of 7tc3 by Molmil](/molmil-images/mine/7tc3) | Human APE1 in the apo form | Descriptor: | 1,2-ETHANEDIOL, DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | Deposit date: | 2021-12-22 | Release date: | 2022-12-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.252 Å) | Cite: | Characterizing inhibitors of human AP endonuclease 1. Plos One, 18, 2023
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4YUH
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![BU of 4yuh by Molmil](/molmil-images/mine/4yuh) | Multiconformer synchrotron model of CypA at 150 K | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | Deposit date: | 2015-03-18 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography. Elife, 4, 2015
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5LW1
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![BU of 5lw1 by Molmil](/molmil-images/mine/5lw1) | Crystal structure of DARPin-DARPin rigid fusion, variant DD_232_11_D12 in complex JNK1a1 and JIP1 peptide | Descriptor: | ADENOSINE, C-Jun-amino-terminal kinase-interacting protein 1, DD_232_11_D12, ... | Authors: | Wu, Y, Batyuk, A, Mittl, P.R, Honegger, A, Plueckthun, A. | Deposit date: | 2016-09-15 | Release date: | 2017-12-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural Basis for the Selective Inhibition of c-Jun N-Terminal Kinase 1 Determined by Rigid DARPin-DARPin Fusions. J.Mol.Biol., 430, 2018
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