8FM4
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![BU of 8fm4 by Molmil](/molmil-images/mine/8fm4) | HIV-1 gp120 complex with CJF-IV-047 | Descriptor: | 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120 | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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6Z1D
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8DEI
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![BU of 8dei by Molmil](/molmil-images/mine/8dei) | Structure of the Cac1 KER domain | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Maltodextrin-binding protein,Chromatin assembly factor 1 subunit p90 fusion, ... | Authors: | Rosas, R, Churchill, M.E.A. | Deposit date: | 2022-06-20 | Release date: | 2023-07-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | A novel single alpha-helix DNA-binding domain in CAF-1 promotes gene silencing and DNA damage survival through tetrasome-length DNA selectivity and spacer function. Elife, 12, 2023
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6FMU
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![BU of 6fmu by Molmil](/molmil-images/mine/6fmu) | Thioredoxin glutathione reductase from Schistosome mansoni in complex with 2-[4-(4-amino-butyl)-piperazin-1-yl]-ethanol | Descriptor: | 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol, FLAVIN-ADENINE DINUCLEOTIDE, TRIETHYLENE GLYCOL, ... | Authors: | Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F. | Deposit date: | 2018-02-02 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry. ACS Chem. Biol., 13, 2018
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5LIQ
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![BU of 5liq by Molmil](/molmil-images/mine/5liq) | The structure of C160S,C508S,C578S mutant of Nt.BspD6I nicking endonuclease at 0.185 nm resolution . | Descriptor: | GLYCEROL, Nicking endonuclease N.BspD6I, PHOSPHATE ION | Authors: | Kachalova, G.S, Artyukh, R.I, Perevyazova, T.A, Yunusova, A.K, Popov, A.N, Bartunik, H.D, Zheleznaya, L.A. | Deposit date: | 2016-07-15 | Release date: | 2017-08-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural features of Cysteine residues mutation of the nicking endonuclease Nt.BspD6I. To Be Published
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6Z36
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![BU of 6z36 by Molmil](/molmil-images/mine/6z36) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine, AMMONIUM ION, ... | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2020-05-19 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 To Be Published
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8QRH
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![BU of 8qrh by Molmil](/molmil-images/mine/8qrh) | Inactivated tick-borne encephalitis virus (TBEV) vaccine strain Sofjin-Chumakov | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Genome polyprotein, Small envelope protein M | Authors: | Moiseenko, A.V, Zhang, Y, Vorovitch, M, Ivanova, A, Liu, Z, Osolodkin, D.I, Egorov, A, Ishmukhametov, A, Sokolova, O.S. | Deposit date: | 2023-10-07 | Release date: | 2024-06-05 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | The structure of inactivated mature tick-borne encephalitis virus at 3.0 angstrom resolution. Emerg Microbes Infect, 13, 2024
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7MQQ
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6QHD
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![BU of 6qhd by Molmil](/molmil-images/mine/6qhd) | Lysine acetylated and tyrosine phosphorylated STAT3 in a complex with DNA | Descriptor: | DNA (5'-D(*AP*AP*GP*AP*TP*TP*TP*AP*CP*GP*GP*GP*AP*AP*AP*TP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*AP*TP*TP*TP*CP*CP*CP*GP*TP*AP*AP*AP*TP*CP*T)-3'), Signal transducer and activator of transcription 3 | Authors: | Arbely, E, Belo, Y, Shahar, A, Zarivach, R. | Deposit date: | 2019-01-16 | Release date: | 2019-06-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Unexpected implications of STAT3 acetylation revealed by genetic encoding of acetyl-lysine. Biochim Biophys Acta Gen Subj, 1863, 2019
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5LCA
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![BU of 5lca by Molmil](/molmil-images/mine/5lca) | VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-(3-(trifluoromethyl)phenyl)isoindoline-4-carboxylic acid (compound 17) | Descriptor: | 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase VIM-2, ... | Authors: | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | Deposit date: | 2016-06-20 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors. Chem Sci, 8, 2017
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7QW8
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![BU of 7qw8 by Molmil](/molmil-images/mine/7qw8) | Adenine-specific DNA methyltransferase M.BseCI | Descriptor: | Modification methylase BseCI | Authors: | Mitsikas, D.A, Kouyianou, K, Kotsifaki, D, Providaki, M, Bouriotis, V, Glykos, N.M, Kokkinidis, M. | Deposit date: | 2022-01-24 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of M.BseCI DNA methyltransferase from Geobacillus stearothermophilus. To Be Published
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8FLZ
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![BU of 8flz by Molmil](/molmil-images/mine/8flz) | HIV-1 gp120 complex with CJF-III-049-S | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | Authors: | Gong, Z, Hendrickson, W.A. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. Proc.Natl.Acad.Sci.USA, 120, 2023
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6Z5L
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6ZAA
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![BU of 6zaa by Molmil](/molmil-images/mine/6zaa) | PI3K Delta in complex with methoxy(methylsulfamoyl)pyridinylN(methylpiperidinyl)dihydrobenzoxazinecarboxamide | Descriptor: | 4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Convery, M.A, Hardy, C.J, Spencer, J.A, Rowland, P. | Deposit date: | 2020-06-05 | Release date: | 2020-07-15 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta. Acs Med.Chem.Lett., 11, 2020
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5LKS
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![BU of 5lks by Molmil](/molmil-images/mine/5lks) | Structure-function insights reveal the human ribosome as a cancer target for antibiotics | Descriptor: | 18S ribosomal RNA, 28S ribosomal RNA, 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione, ... | Authors: | Myasnikov, A.G, Natchiar, S.K, Nebout, M, Hazemann, I, Imbert, V, Khatter, H, Peyron, J.-F, Klaholz, B.P. | Deposit date: | 2016-07-23 | Release date: | 2017-04-26 | Last modified: | 2019-12-11 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structure-function insights reveal the human ribosome as a cancer target for antibiotics. Nat Commun, 7, 2016
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6PZK
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5LSQ
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![BU of 5lsq by Molmil](/molmil-images/mine/5lsq) | Ethylene Forming Enzyme from Pseudomonas syringae pv. phaseolicola - I222 crystal form | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Ethylene Forming Enzyme, ... | Authors: | Zhang, Z, McDonough, M.A, Schofield, C.J. | Deposit date: | 2016-09-05 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4YUI
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![BU of 4yui by Molmil](/molmil-images/mine/4yui) | Multiconformer synchrotron model of CypA at 180 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 (1.38 Å) | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography. Elife, 4, 2015
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5LUH
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![BU of 5luh by Molmil](/molmil-images/mine/5luh) | AadA E87Q in complex with ATP, calcium and streptomycin | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | Authors: | Stern, A.L, Van der Verren, S.E, Selmer, M. | Deposit date: | 2016-09-08 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structural mechanism of AadA, a dual-specificity aminoglycoside adenylyltransferase fromSalmonella enterica. J.Biol.Chem., 293, 2018
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6VLA
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![BU of 6vla by Molmil](/molmil-images/mine/6vla) | Hs05 - Intragenic antimicrobial peptide | Descriptor: | Intragenic antimicrobial peptide | Authors: | Santos, M.A, Silva, E.M.C, Brand, G.D, Oliveira, A.L. | Deposit date: | 2020-01-23 | Release date: | 2020-12-02 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Characterization of novel human Intragenic Antimicrobial Peptides, incorporation and release studies from ureasil-polyether hybrid matrix Materials Science and Engineering C, Materials for Biological Applications, 119, 2020
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8VAS
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5KPM
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![BU of 5kpm by Molmil](/molmil-images/mine/5kpm) | Glycogen Synthase Kinase 3 beta Complexed with BRD3731 | Descriptor: | (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | Authors: | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | Deposit date: | 2016-07-04 | Release date: | 2018-03-14 | Last modified: | 2018-03-21 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia. Sci Transl Med, 10, 2018
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6O0Y
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![BU of 6o0y by Molmil](/molmil-images/mine/6o0y) | Conformational states of Cas9-sgRNA-DNA ternary complex in the presence of magnesium | Descriptor: | 3' product of target strand DNA, 5' product of target strand DNA, CRISPR-associated endonuclease Cas9/Csn1, ... | Authors: | Zhu, X, Clarke, R, Puppala, A.K, Chittori, S, Merk, A, Merrill, B.J, Simonovic, M, Subramaniam, S. | Deposit date: | 2019-02-17 | Release date: | 2019-07-10 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Cryo-EM structures reveal coordinated domain motions that govern DNA cleavage by Cas9. Nat.Struct.Mol.Biol., 26, 2019
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7TPJ
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![BU of 7tpj by Molmil](/molmil-images/mine/7tpj) | Single-Particle Cryo-EM Structure of the WaaL O-antigen ligase in its apo state | Descriptor: | Fab Heavy (H) Chain, Fab Light (L) Chain, Putative cell surface polysaccharide polymerase/ligase | Authors: | Ashraf, K.U, Nygaard, R, Vickery, O.N, Erramilli, S.K, Herrera, C.M, McConville, T.H, Petrou, V.I, Giacometti, S.I, Dufrisne, M.B, Nosol, K, Zinkle, A.P, Graham, C.L.B, Loukeris, M, Kloss, B, Skorupinska-Tudek, K, Swiezewska, E, Roper, D, Clarke, O.B, Uhlemann, A.C, Kossiakoff, A.A, Trent, M.S, Stansfeld, P.J, Mancia, F. | Deposit date: | 2022-01-25 | Release date: | 2022-04-06 | Last modified: | 2022-04-27 | Method: | ELECTRON MICROSCOPY (3.46 Å) | Cite: | Structural basis of lipopolysaccharide maturation by the O-antigen ligase. Nature, 604, 2022
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7TPG
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![BU of 7tpg by Molmil](/molmil-images/mine/7tpg) | Single-Particle Cryo-EM Structure of the WaaL O-antigen ligase in its ligand bound state | Descriptor: | Fab Heavy (H) Chain, Fab Light (L) Chain, GERANYL DIPHOSPHATE, ... | Authors: | Ashraf, K.U, Nygaard, R, Vickery, O.N, Erramilli, S.K, Herrera, C.M, McConville, T.H, Petrou, V.I, Giacometti, S.I, Dufrisne, M.B, Nosol, K, Zinkle, A.P, Graham, C.L.B, Loukeris, M, Kloss, B, Skorupinska-Tudek, K, Swiezewska, E, Roper, D, Clarke, O.B, Uhlemann, A.C, Kossiakoff, A.A, Trent, M.S, Stansfeld, P.J, Mancia, F. | Deposit date: | 2022-01-25 | Release date: | 2022-04-06 | Last modified: | 2022-04-27 | Method: | ELECTRON MICROSCOPY (3.23 Å) | Cite: | Structural basis of lipopolysaccharide maturation by the O-antigen ligase. Nature, 604, 2022
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