8B5J
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![BU of 8b5j by Molmil](/molmil-images/mine/8b5j) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | Descriptor: | (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | Authors: | Chung, C. | Deposit date: | 2022-09-22 | Release date: | 2022-11-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5I
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![BU of 8b5i by Molmil](/molmil-images/mine/8b5i) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | Descriptor: | (1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | Authors: | Chung, C. | Deposit date: | 2022-09-22 | Release date: | 2022-11-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5H
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![BU of 8b5h by Molmil](/molmil-images/mine/8b5h) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one | Descriptor: | (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ... | Authors: | Chung, C. | Deposit date: | 2022-09-22 | Release date: | 2022-11-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5G
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![BU of 8b5g by Molmil](/molmil-images/mine/8b5g) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one, ... | Authors: | Chung, C. | Deposit date: | 2022-09-22 | Release date: | 2022-11-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.619 Å) | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5F
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![BU of 8b5f by Molmil](/molmil-images/mine/8b5f) | |
8B5E
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![BU of 8b5e by Molmil](/molmil-images/mine/8b5e) | |
8B5D
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![BU of 8b5d by Molmil](/molmil-images/mine/8b5d) | |
8B59
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![BU of 8b59 by Molmil](/molmil-images/mine/8b59) | |
8B57
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![BU of 8b57 by Molmil](/molmil-images/mine/8b57) | Structure of prolyl endoprotease from Aspergillus niger CBS 109712 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pijning, T, Vujicic-Zagar, A, Van der Laan, J.M, De Jong, R.M, Dijkstra, B.W. | Deposit date: | 2022-09-22 | Release date: | 2023-12-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structural and time-resolved mechanistic investigations of protein hydrolysis by the acidic proline-specific endoprotease from Aspergillus niger. Protein Sci., 33, 2024
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8B56
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![BU of 8b56 by Molmil](/molmil-images/mine/8b56) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | Deposit date: | 2022-09-21 | Release date: | 2023-08-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.823 Å) | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors. J.Med.Chem., 65, 2022
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8B55
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![BU of 8b55 by Molmil](/molmil-images/mine/8b55) | Human ADGRG4 PTX-like domain | Descriptor: | Adhesion G-protein coupled receptor G4, MAGNESIUM ION | Authors: | Kieslich, B, Straeter, N. | Deposit date: | 2022-09-21 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | The dimerized pentraxin-like domain of the adhesion G protein-coupled receptor 112 (ADGRG4) suggests function in sensing mechanical forces. J.Biol.Chem., 299, 2023
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8B54
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![BU of 8b54 by Molmil](/molmil-images/mine/8b54) | CDK2/cyclin A2 in complex with pyrazolo[4,3-d]pyrimidine inhibitor LGR6768 | Descriptor: | 1,2-ETHANEDIOL, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Djukic, S, Skerlova, J, Rezacova, P. | Deposit date: | 2022-09-21 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Characterization of new highly selective pyrazolo[4,3-d]pyrimidine inhibitor of CDK7. Biomed Pharmacother, 161, 2023
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8B53
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![BU of 8b53 by Molmil](/molmil-images/mine/8b53) | |
8B52
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![BU of 8b52 by Molmil](/molmil-images/mine/8b52) | Usutu virus methyltransferase domain in complex with sinefungin | Descriptor: | GLYCEROL, Genome polyprotein, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Ferrero, D.S, Albentosa Gonzalez, L, Mas, A, Verdaguer, N. | Deposit date: | 2022-09-21 | Release date: | 2023-10-04 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structure and function of the NS5 methyltransferase domain from Usutu virus. Antiviral Res., 208, 2022
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8B51
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![BU of 8b51 by Molmil](/molmil-images/mine/8b51) | Usutu virus methyltransferase domain in complex with sinefungin | Descriptor: | GLYCEROL, GLYCINE, RNA-directed RNA polymerase NS5, ... | Authors: | Ferrero, D.S, Albentosa Gonzalez, L, Mas, A, Verdaguer, N. | Deposit date: | 2022-09-21 | Release date: | 2023-10-04 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure and function of the NS5 methyltransferase domain from Usutu virus. Antiviral Res., 208, 2022
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8B50
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![BU of 8b50 by Molmil](/molmil-images/mine/8b50) | |
8B4Z
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![BU of 8b4z by Molmil](/molmil-images/mine/8b4z) | |
8B4T
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![BU of 8b4t by Molmil](/molmil-images/mine/8b4t) | |
8B4S
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![BU of 8b4s by Molmil](/molmil-images/mine/8b4s) | Antimicrobial peptide capitellacin from polychaeta Capitella teleta in DPC (dodecylphosphocholine) micelles, dimeric form | Descriptor: | BRICHOS domain-containing protein | Authors: | Mironov, P.A, Reznikova, O.V, Paramonov, A.S, Shenkarev, Z.O. | Deposit date: | 2022-09-21 | Release date: | 2023-10-04 | Last modified: | 2024-04-10 | Method: | SOLUTION NMR | Cite: | Dimerization of the beta-Hairpin Membrane-Active Cationic Antimicrobial Peptide Capitellacin from Marine Polychaeta: An NMR Structural and Thermodynamic Study. Biomolecules, 14, 2024
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8B4R
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![BU of 8b4r by Molmil](/molmil-images/mine/8b4r) | Antimicrobial peptide capitellacin from polychaeta Capitella teleta in DPC (dodecylphosphocholine) micelles, monomeric form | Descriptor: | BRICHOS domain-containing protein | Authors: | Mironov, P.A, Reznikova, O.V, Paramonov, A.S, Shenkarev, Z.O. | Deposit date: | 2022-09-21 | Release date: | 2023-10-04 | Last modified: | 2024-04-10 | Method: | SOLUTION NMR | Cite: | Dimerization of the beta-Hairpin Membrane-Active Cationic Antimicrobial Peptide Capitellacin from Marine Polychaeta: An NMR Structural and Thermodynamic Study. Biomolecules, 14, 2024
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8B4L
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![BU of 8b4l by Molmil](/molmil-images/mine/8b4l) | |
8B4I
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![BU of 8b4i by Molmil](/molmil-images/mine/8b4i) | Cryo-EM structure of the Neurospora crassa TOM core complex at 3.3 angstrom | Descriptor: | 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, DIUNDECYL PHOSPHATIDYL CHOLINE, Mitochondrial import receptor subunit Tom22, ... | Authors: | Ornelas, P, Kuehlbrandt, W. | Deposit date: | 2022-09-20 | Release date: | 2023-08-09 | Last modified: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (3.32 Å) | Cite: | Two conformations of the Tom20 preprotein receptor in the TOM holo complex. Proc.Natl.Acad.Sci.USA, 120, 2023
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8B4H
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![BU of 8b4h by Molmil](/molmil-images/mine/8b4h) | IstA transposase cleaved donor complex | Descriptor: | DNA (55-MER) / right IS21 transposon end (insertion sequence IS5376), DNA (57-MER) / right IS21 transposon end (insertion sequence IS5376), MAGNESIUM ION, ... | Authors: | Spinola-Amilibia, M, de la Gandara, A, Araujo-Bazan, L, Berger, J.M, Arias-Palomo, E. | Deposit date: | 2022-09-20 | Release date: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | IS21 family transposase cleaved donor complex traps two right-handed superhelical crossings. Nat Commun, 14, 2023
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8B4E
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![BU of 8b4e by Molmil](/molmil-images/mine/8b4e) | ToxR bacterial transcriptional regulator bound to 25 bp toxT promoter DNA | Descriptor: | Cholera toxin transcriptional activator, DNA (25-MER) | Authors: | Canals, A, Pieretti, S, Muriel, M, El Yaman, N, Fabrega-Ferrer, M, Perez-Luque, R, Krukonis, E.S, Coll, M. | Deposit date: | 2022-09-20 | Release date: | 2023-08-09 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | ToxR activates the Vibrio cholerae virulence genes by tethering DNA to the membrane through versatile binding to multiple sites. Proc.Natl.Acad.Sci.USA, 120, 2023
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8B4D
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![BU of 8b4d by Molmil](/molmil-images/mine/8b4d) | ToxR bacterial transcriptional regulator bound to 40 bp toxT promoter DNA | Descriptor: | Cholera toxin transcriptional activator, DNA (40-MER) | Authors: | Canals, A, Pieretti, S, Muriel, M, El Yaman, N, Fabrega-Ferrer, M, Perez-Luque, R, Krukonis, E.S, Coll, M. | Deposit date: | 2022-09-20 | Release date: | 2023-08-09 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | ToxR activates the Vibrio cholerae virulence genes by tethering DNA to the membrane through versatile binding to multiple sites. Proc.Natl.Acad.Sci.USA, 120, 2023
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