8PAR
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![BU of 8par by Molmil](/molmil-images/mine/8par) | Crystal structure of human MAP4K1 with an inhibitor, BAY-405 | Descriptor: | GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine | Authors: | Schaefer, M. | Deposit date: | 2023-06-08 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405 To Be Published
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8PAN
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![BU of 8pan by Molmil](/molmil-images/mine/8pan) | Crystal structure of the metallo-beta-lactamase VIM1 with 2653 | Descriptor: | 7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-08 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2653 To Be Published
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8PAJ
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![BU of 8paj by Molmil](/molmil-images/mine/8paj) | Crystal Structure of a Squalene-Hopene cyclase from Archangium gephyra | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | Authors: | Worthy, H.L, Isupov, M.N, Littlechild, J.A, Mitchell, D.E. | Deposit date: | 2023-06-08 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structure of a mesophilic Squalene-Hopene Cyclases from Cystobacter fuscus and Archangium gephyra To Be Published
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8PAI
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![BU of 8pai by Molmil](/molmil-images/mine/8pai) | |
8PAF
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![BU of 8paf by Molmil](/molmil-images/mine/8paf) | |
8PA7
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![BU of 8pa7 by Molmil](/molmil-images/mine/8pa7) | Crystal structure of the metallo-beta-lactamase VIM1 with 2546 | Descriptor: | 3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, DIMETHYL SULFOXIDE, ... | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-07 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2546 To Be Published
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8PA5
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![BU of 8pa5 by Molmil](/molmil-images/mine/8pa5) | Crystal structure of the metallo-beta-lactamase VIM1 with 2540 | Descriptor: | 3-(3-ethoxy-5-methyl-pyridin-4-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-07 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2540 To Be Published
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8PA4
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![BU of 8pa4 by Molmil](/molmil-images/mine/8pa4) | Crystal structure of the metallo-beta-lactamase VIM1 with 2526 | Descriptor: | 3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-07 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2526 To Be Published
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8PA2
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![BU of 8pa2 by Molmil](/molmil-images/mine/8pa2) | |
8PA1
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![BU of 8pa1 by Molmil](/molmil-images/mine/8pa1) | |
8P9Y
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![BU of 8p9y by Molmil](/molmil-images/mine/8p9y) | SARS-CoV-2 S protein S:D614G mutant in 3-down with binding site of an entry inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, ... | Authors: | Adhav, A, Forcada-Nadal, A, Marco-Marin, C, Lopez-Redondo, M.L, Llacer, J.L. | Deposit date: | 2023-06-06 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein. J.Med.Chem., 66, 2023
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8P9P
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![BU of 8p9p by Molmil](/molmil-images/mine/8p9p) | Crystal structure of the metallo-beta-lactamase VIM1 with 2408 | Descriptor: | 3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-06 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2408 To Be Published
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8P9M
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![BU of 8p9m by Molmil](/molmil-images/mine/8p9m) | Hexameric Hfq from Chromobacterium haemolyticum | Descriptor: | GLYCEROL, RNA-binding protein Hfq | Authors: | Nikulin, A.D, Lekontseva, N.V. | Deposit date: | 2023-06-06 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Structure of the Hfq Protein from Chromobacterium haemolyticum Revealed a New Variant of Regulation of RNA Binding with the Protein Crystallography Reports, 68, 2023
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8P9L
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![BU of 8p9l by Molmil](/molmil-images/mine/8p9l) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9K
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![BU of 8p9k by Molmil](/molmil-images/mine/8p9k) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9J
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![BU of 8p9j by Molmil](/molmil-images/mine/8p9j) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9I
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![BU of 8p9i by Molmil](/molmil-images/mine/8p9i) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9H
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![BU of 8p9h by Molmil](/molmil-images/mine/8p9h) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9G
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![BU of 8p9g by Molmil](/molmil-images/mine/8p9g) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9F
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![BU of 8p9f by Molmil](/molmil-images/mine/8p9f) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB161 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
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8P9E
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![BU of 8p9e by Molmil](/molmil-images/mine/8p9e) | Crystal structure of wild type p63-p73 heterotetramer (tetramerisation domain) in complex with darpin 1810 F11 | Descriptor: | Darpin 1810 F11, GLYCEROL, Isoform 2 of Tumor protein 63, ... | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-05 | Release date: | 2023-11-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | DARPins detect the formation of hetero-tetramers of p63 and p73 in epithelial tissues and in squamous cell carcinoma. Cell Death Dis, 14, 2023
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8P9D
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![BU of 8p9d by Molmil](/molmil-images/mine/8p9d) | Crystal structure of p63-p73 heterotetramer (tetramerisation domain) in complex with darpin 1810 A2 | Descriptor: | Darpin 1810 A2, Tumor protein 63, Tumor protein p73 | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-05 | Release date: | 2023-11-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | DARPins detect the formation of hetero-tetramers of p63 and p73 in epithelial tissues and in squamous cell carcinoma. Cell Death Dis, 14, 2023
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8P99
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![BU of 8p99 by Molmil](/molmil-images/mine/8p99) | SARS-CoV-2 S-protein:D614G mutant in 1-up conformation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1,Spike glycoprotein | Authors: | Adhav, A, Forcada-Nadal, A, Marco-Marin, C, Lopez-Redondo, M.L, Llacer, J.L. | Deposit date: | 2023-06-05 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein. J.Med.Chem., 66, 2023
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8P95
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![BU of 8p95 by Molmil](/molmil-images/mine/8p95) | Crystal structure of the metallo-beta-lactamase VIM1 with 2407 | Descriptor: | 3-(2-ethoxypyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-05 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2407 To Be Published
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8P93
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![BU of 8p93 by Molmil](/molmil-images/mine/8p93) | Crystal structure of the metallo-beta-lactamase VIM1 with 2163 | Descriptor: | 3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | Deposit date: | 2023-06-05 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2163 To Be Published
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