6LOX
 
 | | Crystal Structure of human glutaminase with macrocyclic inhibitor | | Descriptor: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | | Authors: | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | | Deposit date: | 2020-01-07 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.
J.Med.Chem., 64, 2021
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6ZUF
 | | Urea-based Foldamer Inhibitor chimera C2 in complex with ASF1 Histone chaperone | | Descriptor: | C2 foldamer/peptide hybrid inhibitor of histone chaperone ASF1, GLYCEROL, Histone chaperone ASF1A, ... | | Authors: | Bakail, M, Mbianda, J, Perrin, E.M, Guerois, R, Legrand, P, Traore, S, Douat, C, Guichard, G, Ochsenbein, F. | | Deposit date: | 2020-07-22 | | Release date: | 2021-06-09 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Optimal anchoring of a foldamer inhibitor of ASF1 histone chaperone through backbone plasticity.
Sci Adv, 7, 2021
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7X9Q
 | | Crystal structure of human STING complexed with compound BSP16 | | Descriptor: | (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid, Stimulator of interferon genes protein | | Authors: | Pan, L, Guan, X, Feng, X, Li, Z, Bian, J. | | Deposit date: | 2022-03-15 | | Release date: | 2022-09-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Selenium-Containing STING Agonists as Orally Available Antitumor Agents.
J.Med.Chem., 65, 2022
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7X9P
 | | Crystal structure of human STING complexed with compound BSP17 | | Descriptor: | 4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid, Stimulator of interferon genes protein | | Authors: | Pan, L, Guan, X, Feng, X, Li, Z, Bian, J. | | Deposit date: | 2022-03-15 | | Release date: | 2023-03-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Selenium-containing STING agonists as orally available anti tumor agents
To be published
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8BV1
 | | Peptide inhibitor P4 in complex with ASF1 histone chaperone | | Descriptor: | GLYCEROL, Histone chaperone ASF1A, P4 peptide inhibitor of histone chaperone ASF1 | | Authors: | Perrin, M.E, Li, B, Mbianda, J, Ropars, V, Legrand, P, Douat, C, Ochsenbein, F, Guichard, G. | | Deposit date: | 2022-12-01 | | Release date: | 2023-07-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.834 Å) | | Cite: | Unexpected binding modes of inhibitors to the histone chaperone ASF1 revealed by a foldamer scanning approach.
Chem.Commun.(Camb.), 59, 2023
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8CJ3
 | | Urea-based foldamer inhibitor c3u_7 chimera in complex with ASF1 histone chaperone | | Descriptor: | Histone chaperone ASF1A, c3u_7 chimera inhibitor of histone chaperone ASF1 | | Authors: | Perrin, M.E, Li, B, Mbianda, J, Ropars, V, Legrand, P, Douat, C, Ochsenbein, F, Guichard, G. | | Deposit date: | 2023-02-11 | | Release date: | 2023-07-05 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Unexpected binding modes of inhibitors to the histone chaperone ASF1 revealed by a foldamer scanning approach.
Chem.Commun.(Camb.), 59, 2023
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8CJ2
 | | Urea-based foldamer inhibitor c3u_5 chimera in complex with ASF1 histone chaperone | | Descriptor: | GLYCEROL, Histone chaperone ASF1A, SULFATE ION, ... | | Authors: | Perrin, M.E, Li, B, Mbianda, J, Ropars, V, Legrand, P, Douat, C, Ochsenbein, F, Guichard, G. | | Deposit date: | 2023-02-11 | | Release date: | 2023-07-05 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.127 Å) | | Cite: | Unexpected binding modes of inhibitors to the histone chaperone ASF1 revealed by a foldamer scanning approach.
Chem.Commun.(Camb.), 59, 2023
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8CJ1
 | | Urea-based foldamer inhibitor c3u_3 chimera in complex with ASF1 histone chaperone | | Descriptor: | Histone chaperone ASF1A, c3u_3 chimera inhibitor of histone chaperone ASF1 | | Authors: | Perrin, M.E, Li, B, Mbianda, J, Ropars, V, Legrand, P, Douat, C, Ochsenbein, F, Guichard, G. | | Deposit date: | 2023-02-11 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.564 Å) | | Cite: | Unexpected binding modes of inhibitors to the histone chaperone ASF1 revealed by a foldamer scanning approach.
Chem.Commun.(Camb.), 59, 2023
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7LHZ
 | | K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25) | | Descriptor: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ... | | Authors: | Noeske, J, Shu, W, Bellamacina, C. | | Deposit date: | 2021-01-26 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
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7YTO
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6DKB
 | | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10b. | | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-05-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
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6DKI
 | | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19. | | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, 6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-05-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
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6DKG
 | | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b. | | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-05-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
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6DKW
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4L3Q
 | | Crystal structure of glucokinase-activator complex | | Descriptor: | 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one, Glucokinase, alpha-D-glucopyranose | | Authors: | Gajiwala, K.S, Filipski, K.J. | | Deposit date: | 2013-06-06 | | Release date: | 2013-07-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif.
Bioorg.Med.Chem.Lett., 23, 2013
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3S41
 | | Glucokinase in complex with activator and glucose | | Descriptor: | Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2011-05-18 | | Release date: | 2011-09-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus
MEDCHEMCOMM, 2, 2011
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6SA1
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6SA0
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8CYA
 | | SARS-CoV-2 Spike protein in complex with a pan-sarbecovirus nanobody 2-67 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Huang, W, Taylor, D. | | Deposit date: | 2022-05-23 | | Release date: | 2022-07-06 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Superimmunity by pan-sarbecovirus nanobodies.
Cell Rep, 39, 2022
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8CXQ
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8CY6
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8CYC
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8CYB
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8CYJ
 | | RBD of SARS-CoV-2 Spike protein in complex with pan-sarbecovirus nanobodies 2-10, 2-67, 2-62 and 1-25 | | Descriptor: | Spike glycoprotein, pan-sarbecovirus nanobody 1-25, pan-sarbecovirus nanobody 2-10, ... | | Authors: | Huang, W, Taylor, D. | | Deposit date: | 2022-05-23 | | Release date: | 2022-07-06 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Superimmunity by pan-sarbecovirus nanobodies.
Cell Rep, 39, 2022
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8CWV
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