5M55
| Nek2 bound to arylaminopurine 71 | Descriptor: | 6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine, CHLORIDE ION, SULFATE ION, ... | Authors: | Bayliss, R. | Deposit date: | 2016-10-20 | Release date: | 2016-11-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition. Oncotarget, 8, 2017
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6SGH
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3P23
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5VRE
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6FCM
| Crystal structure of human PCNA | Descriptor: | Proliferating cell nuclear antigen | Authors: | Housset, D, Frachet, P. | Deposit date: | 2017-12-20 | Release date: | 2019-01-30 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Cytosolic PCNA interacts with p47phox and controls NADPH oxidase NOX2 activation in neutrophils. J.Exp.Med., 216, 2019
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7PUS
| ERK5 in complex with Pyrrole Carboxamide scaffold | Descriptor: | 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide, Mitogen-activated protein kinase 7 | Authors: | Tucker, J.A, Martin, M.P, Endicott, J.A, Noble, M.E.N. | Deposit date: | 2021-09-30 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Parallel Optimization of Potency and Pharmacokinetics Leading to the Discovery of a Pyrrole Carboxamide ERK5 Kinase Domain Inhibitor. J.Med.Chem., 65, 2022
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7AZO
| 70S thermus thermophilus ribosome with bound antibiotic lead SEQ-977 | Descriptor: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate, 16S rRNA, 23S rRNA, ... | Authors: | Jenner, L.B, Yusupov, M, Yusupova, G. | Deposit date: | 2020-11-17 | Release date: | 2022-06-01 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Discovery of natural-product-derived sequanamycins as potent oral anti-tuberculosis agents. Cell, 186, 2023
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6FCN
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7AZS
| 70S thermus thermophilus ribosome with bound antibiotic lead SEQ-569 | Descriptor: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate, 16S rRNA, 23S rRNA, ... | Authors: | Jenner, L.B, Yusupov, M, Yusupova, G, Rak, A. | Deposit date: | 2020-11-17 | Release date: | 2022-06-08 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of natural-product-derived sequanamycins as potent oral anti-tuberculosis agents. Cell, 186, 2023
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7KGB
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7ZFY
| BRD4 in complex with PepLite-Gly | Descriptor: | 2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide, Bromodomain-containing protein 4, GLYCEROL | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZFU
| BRD4 in complex with PepLite-Pro | Descriptor: | (2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, GLYCEROL | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZFO
| BRD4 in complex with FragLite28 | Descriptor: | 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZFN
| BRD4 in complex with FragLite24 | Descriptor: | 4-bromanyl-2-oxidanyl-benzoic acid, Bromodomain-containing protein 4, GLYCEROL | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZFS
| BRD4 in complex with FragLite32 | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1,2-dimethoxy-benzene, Bromodomain-containing protein 4, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZFZ
| BRD4 in complex with PepLite-Val | Descriptor: | (2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide, Bromodomain-containing protein 4, GLYCEROL | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZFT
| BRD4 in complex with FragLite33 | Descriptor: | 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZG1
| BRD4 in complex with PepLite-Tyr | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7ZG2
| BRD4 in complex with Acetyl-Lys | Descriptor: | (2S)-2,6-diacetamido-N-methyl-hexanamide, Bromodomain-containing protein 4, GLYCEROL | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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7PPX
| ATAD2 in complex with FragLite3 | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1,2-oxazole, ATPase family AAA domain-containing protein 2, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Wood, D.J, Ng, Y.M, Heath, R, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2021-09-15 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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8A2L
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8A5N
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8A2M
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2N3Y
| NMR structure of the Y48pCMF variant of human cytochrome c in its reduced state | Descriptor: | Cytochrome c, Mesoheme | Authors: | Moreno-Beltran, B, Del Conte, R, Diaz-Quintana, A, De la Rosa, M.A, Turano, P, Diaz-Moreno, I. | Deposit date: | 2015-06-15 | Release date: | 2016-12-14 | Last modified: | 2017-04-26 | Method: | SOLUTION NMR | Cite: | Structural basis of mitochondrial dysfunction in response to cytochrome c phosphorylation at tyrosine 48. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7BJ0
| Inhibitor of MDM2-p53 Interaction | Descriptor: | (3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one, E3 ubiquitin-protein ligase Mdm2 | Authors: | Williams, P.A. | Deposit date: | 2021-01-13 | Release date: | 2021-04-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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