7U53
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8G69
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![BU of 8g69 by Molmil](/molmil-images/mine/8g69) | Wildtype PTP1b in complex with DES5743 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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6YWN
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![BU of 6ywn by Molmil](/molmil-images/mine/6ywn) | CutA in complex with CMPCPP | Descriptor: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine, CALCIUM ION, CutA | Authors: | Malik, D, Kobylecki, K, Krawczyk, P, Poznanski, J, Jakielaszek, A, Napiorkowska, A, Dziembowski, A, Tomecki, R, Nowotny, M. | Deposit date: | 2020-04-29 | Release date: | 2020-08-05 | Last modified: | 2020-09-30 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure and mechanism of CutA, RNA nucleotidyl transferase with an unusual preference for cytosine. Nucleic Acids Res., 48, 2020
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8G67
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![BU of 8g67 by Molmil](/molmil-images/mine/8g67) | Wildtype PTP1b in complex with DES4884 | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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6BJG
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![BU of 6bjg by Molmil](/molmil-images/mine/6bjg) | CIRV p19 mutant T111H in complex with siRNA | Descriptor: | RNA (5'-R(P*CP*GP*UP*AP*CP*GP*CP*GP*GP*AP*AP*UP*AP*CP*UP*UP*CP*GP*AP*UP*U)-3'), RNA (5'-R(P*UP*CP*GP*AP*AP*GP*UP*AP*UP*UP*CP*CP*GP*CP*GP*UP*AP*CP*GP*UP*U)-3'), RNA silencing suppressor p19 | Authors: | Foss, D.V, Schirle, N, Pezacki, J.P, Macrae, I.J. | Deposit date: | 2017-11-06 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structural insights into interactions between viral suppressor of RNA silencing protein p19 mutants and small RNAs. Febs Open Bio, 9, 2019
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5MG9
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![BU of 5mg9 by Molmil](/molmil-images/mine/5mg9) | Putative Ancestral Mamba toxin 1 (AncTx1-W28R/I38S) | Descriptor: | 1,2-ETHANEDIOL, AncTx1-W28R/I38S, S-1,2-PROPANEDIOL, ... | Authors: | Stura, E.A, Tepshi, L, Blanchet, G, Mourier, G, Servent, D. | Deposit date: | 2016-11-21 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Ancestral protein resurrection and engineering opportunities of the mamba aminergic toxins. Sci Rep, 7, 2017
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8G6A
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![BU of 8g6a by Molmil](/molmil-images/mine/8g6a) | Wildtype PTP1b in complex with DES6016 | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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4WJ8
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![BU of 4wj8 by Molmil](/molmil-images/mine/4wj8) | Human Pyruvate Kinase M2 Mutant C424A | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | Authors: | Mitchell, T, Yuan, M, McNae, I, Morgan, H, Walkinshaw, M.D. | Deposit date: | 2014-09-29 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Human Pyruvate Kinase M2 Mutant C424A To Be Published
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5MI8
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![BU of 5mi8 by Molmil](/molmil-images/mine/5mi8) | Structure of the phosphomimetic mutant of EF-Tu T383E | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Talavera, A, Hendrix, J, Versees, W, De Gieter, S, Castro-Roa, D, Jurenas, D, Van Nerom, K, Vandenberk, N, Barth, A, De Greve, H, Hofkens, J, Zenkin, N, Loris, R, Garcia-Pino, A. | Deposit date: | 2016-11-27 | Release date: | 2017-12-20 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Phosphorylation decelerates conformational dynamics in bacterial translation elongation factors. Sci Adv, 4, 2018
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6ZN8
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![BU of 6zn8 by Molmil](/molmil-images/mine/6zn8) | Crystal structure of the H. influenzae VapXD toxin-antitoxin complex | Descriptor: | Endoribonuclease VapD, VapX | Authors: | Bertelsen, M.B, Senissar, M, Nielsen, M.H, Bisiak, F, Cunha, M.V, Molinaro, A.L, Daines, D.A, Brodersen, D.E. | Deposit date: | 2020-07-06 | Release date: | 2020-11-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.211 Å) | Cite: | Structural Basis for Toxin Inhibition in the VapXD Toxin-Antitoxin System. Structure, 29, 2021
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7LIR
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![BU of 7lir by Molmil](/molmil-images/mine/7lir) | Structure of the invertebrate ALK GRD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALK tyrosine kinase receptor homolog scd-2, ... | Authors: | Stayrook, S, Li, T, Klein, D.E. | Deposit date: | 2021-01-27 | Release date: | 2021-11-24 | Last modified: | 2021-12-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for ligand reception by anaplastic lymphoma kinase. Nature, 600, 2021
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6W45
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![BU of 6w45 by Molmil](/molmil-images/mine/6w45) | Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3 | Descriptor: | 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | Authors: | Ferguson, A.D. | Deposit date: | 2020-03-10 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening. J.Med.Chem., 64, 2021
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8P17
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![BU of 8p17 by Molmil](/molmil-images/mine/8p17) | E167K RF2 on E. coli 70S release complex with UGG (Structure II) | Descriptor: | 1,4-DIAMINOBUTANE, 16S RNA, 23S rRNA, ... | Authors: | Pundir, S, Larsson, D.S.D, Selmer, M, Sanyal, S. | Deposit date: | 2023-05-11 | Release date: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.78 Å) | Cite: | The compensatory mechanism of a naturally evolved
E167K RF2 counteracting the loss of
RF1 in bacteria To Be Published
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6W44
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![BU of 6w44 by Molmil](/molmil-images/mine/6w44) | Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 4 | Descriptor: | 5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | Authors: | Ferguson, A.D. | Deposit date: | 2020-03-10 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening. J.Med.Chem., 64, 2021
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6W4C
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![BU of 6w4c by Molmil](/molmil-images/mine/6w4c) | Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5 | Descriptor: | 5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | Authors: | Ferguson, A.D. | Deposit date: | 2020-03-10 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening. J.Med.Chem., 64, 2021
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6TMS
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![BU of 6tms by Molmil](/molmil-images/mine/6tms) | Crystal structure of a de novo designed hexameric helical-bundle protein | Descriptor: | SULFATE ION, a novel designed pore protein, affinity purification tag | Authors: | Xu, C, Pei, X.Y, Luisi, B.F, Baker, D. | Deposit date: | 2019-12-05 | Release date: | 2020-04-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Computational design of transmembrane pores. Nature, 585, 2020
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8TYJ
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7RSF
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![BU of 7rsf by Molmil](/molmil-images/mine/7rsf) | Acetylornithine deacetylase from Escherichia coli | Descriptor: | Acetylornithine deacetylase, CHLORIDE ION, GLYCEROL, ... | Authors: | Osipiuk, J, Endres, M, Becker, D.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-08-11 | Release date: | 2021-08-18 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Acetylornithine deacetylase from Escherichia coli To Be Published
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4WZ4
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![BU of 4wz4 by Molmil](/molmil-images/mine/4wz4) | Crystal structure of P. aeruginosa AmpC | Descriptor: | Beta-lactamase, GLYCEROL, {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid | Authors: | Ferguson, A.D. | Deposit date: | 2014-11-18 | Release date: | 2015-08-05 | Last modified: | 2018-04-25 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | 4,5-Disubstituted 6-Aryloxy-1,3-dihydrobenzo[c][1,2]oxaboroles Are Broad-Spectrum Serine beta-Lactamase Inhibitors. ACS Infect Dis, 1, 2015
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8G68
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![BU of 8g68 by Molmil](/molmil-images/mine/8g68) | Wildtype PTP1b in complex with DES5742 | Descriptor: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8DH3
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![BU of 8dh3 by Molmil](/molmil-images/mine/8dh3) | T7 RNA polymerase elongation complex with unnatural base dPa | Descriptor: | Non-template strand DNA, RNA, T7 RNA polymerase, ... | Authors: | Oh, J, Wang, D. | Deposit date: | 2022-06-24 | Release date: | 2023-02-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis of transcription recognition of a hydrophobic unnatural base pair by T7 RNA polymerase. Nat Commun, 14, 2023
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6TN9
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![BU of 6tn9 by Molmil](/molmil-images/mine/6tn9) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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7JVC
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![BU of 7jvc by Molmil](/molmil-images/mine/7jvc) | SARS-CoV-2 spike in complex with the S2A4 neutralizing antibody Fab fragment | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, S2A4 Fab heavy chain, ... | Authors: | Park, Y.J, Tortorici, M.A, Walls, A.C, Czudnochowski, N, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Snell, G, Veesler, D. | Deposit date: | 2020-08-20 | Release date: | 2020-10-14 | Last modified: | 2021-06-23 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Mapping Neutralizing and Immunodominant Sites on the SARS-CoV-2 Spike Receptor-Binding Domain by Structure-Guided High-Resolution Serology. Cell, 183, 2020
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6TND
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![BU of 6tnd by Molmil](/molmil-images/mine/6tnd) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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8TXW
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![BU of 8txw by Molmil](/molmil-images/mine/8txw) | Cryo-EM structure of the human nucleosome core particle ubiquitylated at histone H2A K15 in complex with RNF168 (Class 2) | Descriptor: | DNA (147-MER), E3 ubiquitin-protein ligase RNF168, Histone H2A type 1-B/E, ... | Authors: | Hu, Q, Botuyan, M.V, Zhao, D, Cui, G, Mer, G. | Deposit date: | 2023-08-24 | Release date: | 2024-01-17 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Mechanisms of RNF168 nucleosome recognition and ubiquitylation. Mol.Cell, 84, 2024
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