4WXI
 
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8D6E
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with RP-6306 | | Descriptor: | (1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6D
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 | | Descriptor: | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D73
 | | Crystal Structure of EGFR LRTM with compound 7 | | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | | Authors: | Kim, J.L. | | Deposit date: | 2022-06-07 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
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8D6C
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 | | Descriptor: | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8DKS
 | | IRAK4 IN COMPLEX WITH COMPOUND #3 | | Descriptor: | (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide, BETA-MERCAPTOETHANOL, Interleukin-1 receptor-associated kinase 4 | | Authors: | Chen, Y, Lin, N. | | Deposit date: | 2022-07-06 | | Release date: | 2022-08-03 | | Last modified: | 2022-08-17 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Bicyclic pyrimidine compounds as potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 73, 2022
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6NU0
 | | Solution NMR structure of 1918 NS1 effector domain | | Descriptor: | Non-structural protein 1 | | Authors: | Shen, Q, Cho, J.H. | | Deposit date: | 2019-01-30 | | Release date: | 2020-01-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The structure and conformational plasticity of the nonstructural protein 1 of the 1918 influenza A virus.
Biochem.Biophys.Res.Commun., 518, 2019
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8DG6
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6O9Y
 | | Structure of human PARG complexed with JA2-8 | | Descriptor: | 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase | | Authors: | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | | Deposit date: | 2019-03-15 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
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7PGZ
 | | Structure of dark-adapted AsLOV2 Q513L | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Gelfert, R, Weyand, M, Moeglich, A. | | Deposit date: | 2021-08-16 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine.
Nat Commun, 13, 2022
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6WHJ
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4X1S
 | | The crystal structure of mupain-1-16-D9A in complex with murinised human uPA at pH7.4 | | Descriptor: | Urokinase-type plasminogen activator, mupain-1-16, piperidine-1-carboximidamide | | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | | Deposit date: | 2014-11-25 | | Release date: | 2015-10-28 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility.
Plos One, 9, 2014
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8DJ9
 | | Carbonic Anhydrase II in complex with Ibuprofen | | Descriptor: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, ... | | Authors: | Combs, J.C, McKenna, R, Andring, J.T. | | Deposit date: | 2022-06-30 | | Release date: | 2022-11-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Ibuprofen: a weak inhibitor of carbonic anhydrase II.
Acta Crystallogr.,Sect.F, 78, 2022
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4WYO
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5NBO
 | | Bacteroides ovatus mixed linkage glucan PUL (MLGUL) GH16 | | Descriptor: | 1,2-ETHANEDIOL, Glycosyl hydrolase family 16 | | Authors: | Hemsworth, G.R, Tamura, K, Dejean, G, Rogers, T.E, Pudlo, N.A, Urs, K, Jain, N, Martens, E.C, Brumer, H, Davies, G.J. | | Deposit date: | 2017-03-02 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular Mechanism by which Prominent Human Gut Bacteroidetes Utilize Mixed-Linkage Beta-Glucans, Major Health-Promoting Cereal Polysaccharides.
Cell Rep, 21, 2017
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8DAM
 | | nbF3:nbE8:CaV beta subunit 1b complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Nanobody E8, SULFATE ION, ... | | Authors: | Nirwan, N, Minor, D.L. | | Deposit date: | 2022-06-13 | | Release date: | 2022-12-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selective posttranslational inhibition of Ca V beta 1 -associated voltage-dependent calcium channels with a functionalized nanobody.
Nat Commun, 13, 2022
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9FRQ
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7PJR
 | | Notum_ARUK3000438 | | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-24 | | Release date: | 2022-09-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.
J.Med.Chem., 65, 2022
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8RMZ
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8DQP
 | | Crystal structure of Arabidopsis thaliana COSY in complex with scopoletin | | Descriptor: | 1,2-ETHANEDIOL, 7-hydroxy-6-methoxy-2H-1-benzopyran-2-one, ACETATE ION, ... | | Authors: | Kim, C.Y, Mitchell, A.J, Gutierrez, M, Weng, J.K. | | Deposit date: | 2022-07-19 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY.
Nat Commun, 14, 2023
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4X9X
 | | Biochemical Roles for Conserved Residues in the Bacterial Fatty Acid Binding Protein Family | | Descriptor: | 1,2-ETHANEDIOL, DegV domain-containing protein MW1315, OLEIC ACID | | Authors: | Broussard, T.C, Miller, D.J, Jackson, P, Nourse, A, Rock, C.O. | | Deposit date: | 2014-12-11 | | Release date: | 2016-01-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.199 Å) | | Cite: | Biochemical Roles for Conserved Residues in the Bacterial Fatty Acid-binding Protein Family.
J.Biol.Chem., 291, 2016
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7OZ0
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6OVO
 | | Crystal structure of the unliganded PG10 TCR | | Descriptor: | 1,2-ETHANEDIOL, Alpha Chain T-Cell Receptor PG10, Beta Chain T-Cell Receptor PG10, ... | | Authors: | Shahine, A, Rossjohn, J. | | Deposit date: | 2019-05-08 | | Release date: | 2019-11-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | A TCR beta-Chain Motif Biases toward Recognition of Human CD1 Proteins.
J Immunol., 203, 2019
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6QZU
 | | Getah virus macro domain | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Non-structural polyprotein | | Authors: | Ferreira Ramos, A.S, Sulzenbacher, G, Coutard, B. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography.
Sci Rep, 10, 2020
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7PK4
 | | Tick salivary cystatin Ricistatin in complex with cathepsin V | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L2, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Busa, M, Mares, M. | | Deposit date: | 2021-08-25 | | Release date: | 2022-12-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Protease-bound structure of Ricistatin provides insights into the mechanism of action of tick salivary cystatins in the vertebrate host.
Cell.Mol.Life Sci., 80, 2023
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