7S84
 
 | | Crystal structure of CDK2 liganded with compound TW8972 | | Descriptor: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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7N79
 | | O2-, PLP-dependent desaturase Plu4 holo-enzyme | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Hoffarth, E.R, Ryan, K.S. | | Deposit date: | 2021-06-09 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A shared mechanistic pathway for pyridoxal phosphate-dependent arginine oxidases.
Proc.Natl.Acad.Sci.USA, 118, 2021
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1FD7
 | | HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH BOUND LIGAND BMSC001 | | Descriptor: | HEAT-LABILE ENTEROTOXIN B CHAIN, N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE | | Authors: | Fan, E, Merritt, E.A, Pickens, J, Ahn, M, Hol, W.G.J. | | Deposit date: | 2000-07-19 | | Release date: | 2000-08-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Exploration of the GM1 receptor-binding site of heat-labile enterotoxin and cholera toxin by phenyl-ring-containing galactose derivatives.
Acta Crystallogr.,Sect.D, 57, 2001
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7NB4
 | | Structure of Mcl-1 complex with compound 1 | | Descriptor: | (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
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7NB7
 | | Structure of Mcl-1 complex with compound 6b | | Descriptor: | (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
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5MKB
 | | Maltodextrin binding protein MalE1 from L. casei BL23 without ligand | | Descriptor: | MalE1 | | Authors: | Homburg, C, Bommer, M, Wuttge, S, Hobe, C, Beck, S, Dobbek, H, Deutscher, J, Licht, A, Schneider, E. | | Deposit date: | 2016-12-03 | | Release date: | 2017-07-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Inducer exclusion in Firmicutes: insights into the regulation of a carbohydrate ATP binding cassette transporter from Lactobacillus casei BL23 by the signal transducing protein P-Ser46-HPr.
Mol. Microbiol., 105, 2017
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7ABL
 | | HBV pgRNA T=4 NCP icosahedral symmetry | | Descriptor: | Capsid protein | | Authors: | Patel, N, Clark, S, Weis, E.U, Mata, C.P, Bohon, J, Farquhar, E, Ranson, N.A, Twarock, R, Stockley, P.G. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-27 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | In vitro functional analysis of gRNA sites regulating assembly of hepatitis B virus.
Commun Biol, 4, 2021
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6S51
 | | The crystal structure of glycogen phosphorylase in complex with 10 | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-29 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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7MXE
 | | Ab1245 Fab in complex with BG505 SOSIP.664 and 8ANC195 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 8ANC195 G52K5 Fab heavy chain, ... | | Authors: | Abernathy, M.E, Bjorkman, P.J. | | Deposit date: | 2021-05-19 | | Release date: | 2021-10-27 | | Last modified: | 2021-11-03 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Antibody elicited by HIV-1 immunogen vaccination in macaques displaces Env fusion peptide and destroys a neutralizing epitope.
Npj Vaccines, 6, 2021
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7YWI
 | | Six DNA duplex bundle nanopore - State 2 | | Descriptor: | DNA (50-MER) | | Authors: | Javed, A, Ahmad, K, Lanphere, C, Coveney, P, Howorka, S, Orlova, E.V. | | Deposit date: | 2022-02-14 | | Release date: | 2023-05-24 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (8 Å) | | Cite: | Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations.
Nat Commun, 14, 2023
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6PA7
 | | The cryo-EM structure of the human DNMT3A2-DNMT3B3 complex bound to nucleosome. | | Descriptor: | CHLORIDE ION, DNA (167-MER), DNA (cytosine-5)-methyltransferase 3A, ... | | Authors: | Xu, T.H, Liu, M, Zhou, X.E, Liang, G, Zhao, G, Xu, H.E, Melcher, K, Jones, P.A. | | Deposit date: | 2019-06-11 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | Structure of nucleosome-bound DNA methyltransferases DNMT3A and DNMT3B.
Nature, 586, 2020
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6PJW
 | | Adenylate kinase from Methanococcus igneus - AMP bound form | | Descriptor: | ADENOSINE MONOPHOSPHATE, Adenylate kinase, MAGNESIUM ION | | Authors: | Moon, S, Kim, J, Olmos, J.L, Bae, E, Phillips Jr, G.N. | | Deposit date: | 2019-06-28 | | Release date: | 2020-01-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Adenylate kinase from Methanococcus igneus - AMP bound form
To Be Published
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7MX3
 | | Crystal structure of human RIPK3 complexed with GSK'843 | | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine, Receptor-interacting serine/threonine-protein kinase 3 | | Authors: | Davies, K.A, Czabotar, P.E. | | Deposit date: | 2021-05-18 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Human RIPK3 maintains MLKL in an inactive conformation prior to cell death by necroptosis.
Nat Commun, 12, 2021
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7NFR
 | | Fujian capmidlink domain in complex with Nb8194 | | Descriptor: | GLYCEROL, NB8194, Polymerase basic protein 2, ... | | Authors: | Keown, J.R, Grimes, J.M, Fodor, E. | | Deposit date: | 2021-02-07 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
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7NFQ
 | | Fujian capmidlink domain in complex with Nb8193 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Nb8193, ... | | Authors: | Keown, J.R, Grimes, J.M, Fodor, E. | | Deposit date: | 2021-02-07 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
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7NFT
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7N41
 | | Crystal structure of TagA with UDP-ManNAc | | Descriptor: | (2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase | | Authors: | Martinez, O.E, Cascio, D, Clubb, R.T. | | Deposit date: | 2021-06-03 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA.
J.Biol.Chem., 298, 2021
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7NK0
 | | Structure of the BIR1 domain of cIAP2 | | Descriptor: | Baculoviral IAP repeat-containing protein 3, ZINC ION | | Authors: | Cossu, F, Milani, M, Mastrangelo, E, Mirdita, D. | | Deposit date: | 2021-02-17 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure-based identification of a new IAP-targeting compound that induces cancer cell death inducing NF-kappa B pathway.
Comput Struct Biotechnol J, 19, 2021
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6S4K
 | | The crystal structure of glycogen phosphorylase in complex with 12 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-28 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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6EF3
 | | Yeast 26S proteasome bound to ubiquitinated substrate (4D motor state) | | Descriptor: | 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, 26S proteasome regulatory subunit 6B homolog, ... | | Authors: | de la Pena, A.H, Goodall, E.A, Gates, S.N, Lander, G.C, Martin, A. | | Deposit date: | 2018-08-15 | | Release date: | 2018-10-17 | | Last modified: | 2020-01-08 | | Method: | ELECTRON MICROSCOPY (4.17 Å) | | Cite: | Substrate-engaged 26Sproteasome structures reveal mechanisms for ATP-hydrolysis-driven translocation.
Science, 362, 2018
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7AF2
 | | Salmonella typhimurium neuraminidase mutant (D62G) | | Descriptor: | GLYCEROL, PHOSPHATE ION, Sialidase | | Authors: | Salinger, M.T, Kuhn, P, Laver, W.G, Pape, T, Schneider, T.R, Sheldrick, G.M, Vimr, E.R, Garman, E.F. | | Deposit date: | 2020-09-19 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.792 Å) | | Cite: | Salmonella typhimurium neuraminidase mutant (D62G)
To Be Published
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7ARE
 | | DNA origami pointer object v2 | | Descriptor: | SCAFFOLD STRAND, STAPLE STRAND | | Authors: | Thomas, M, Feigl, E, Kohler, F, Kube, M, Nagel-Yuksel, B, Willner, E.M, Funke, J.J, Gerling, T, Stommer, P, Honemann, M.N, Martin, T.G, Scheres, S.H.W, Dietz, H. | | Deposit date: | 2020-10-24 | | Release date: | 2020-11-18 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (7.4 Å) | | Cite: | Revealing the structures of megadalton-scale DNA complexes with nucleotide resolution.
Nat Commun, 11, 2020
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6P1L
 | | Crystal structure of EGFR in complex with EAI045 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-05-20 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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5XJR
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8CKB
 | | Asymmetric reconstruction of the crAss001 virion | | Descriptor: | Auxiliary capsid protein gp36, Cargo protein 1 gp45, Head fiber dimer protein gp29, ... | | Authors: | Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A. | | Deposit date: | 2023-02-16 | | Release date: | 2023-11-22 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.39 Å) | | Cite: | Structural atlas of the most abundant human gut virus
Nature
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