8CDT
 
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8ILS
 | | Cryo-EM structure of PI3Kalpha in complex with compound 17 | | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2023-03-04 | | Release date: | 2023-09-13 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8CCJ
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8CCL
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8CCM
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7U9O
 | | SARS-CoV-2 spike trimer RBD in complex with Fab NE12 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, NE12 Fab heavy chain, NE12 Fab light chain, ... | | Authors: | Tsybovsky, Y, Kwong, P.D, Farci, P. | | Deposit date: | 2022-03-11 | | Release date: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Potent monoclonal antibodies neutralize Omicron sublineages and other SARS-CoV-2 variants.
Cell Rep, 41, 2022
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7R6Z
 | | OXA-48 bound by Compound 3.3 | | Descriptor: | 1,2-ETHANEDIOL, 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid, Beta-lactamase, ... | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Sankaran, B, Palzkill, T. | | Deposit date: | 2021-06-24 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Acs Infect Dis., 7, 2021
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6YNI
 | | Crystal structure of YTHDC1 with compound DHU_DC1_036 | | Descriptor: | (2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-13 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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6YNL
 | | Crystal structure of YTHDC1 with compound DHU_DC1_078 | | Descriptor: | 3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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5YX1
 | | Crystal structure of hematopoietic prostaglandin D synthase in complex with U004 | | Descriptor: | GLUTATHIONE, GLYCEROL, Hematopoietic prostaglandin D synthase, ... | | Authors: | Kamo, M, Furubayashi, N, Inaka, K, Aritake, K, Urade, Y, Takaya, D, Tanaka, A. | | Deposit date: | 2017-12-01 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Crystal structure of hematopoietic prostaglandin D synthase in complex with U004
To Be Published
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6YNP
 | | Crystal structure of YTHDC1 with compound T96C1 | | Descriptor: | CHLORIDE ION, SULFATE ION, YTHDC1, ... | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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6N32
 | | Anti-HIV-1 Fab 2G12 re-refinement | | Descriptor: | Fab 2G12 heavy chain, Fab 2G12 light chain, SULFATE ION | | Authors: | Calarese, D.A, Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2018-11-14 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Antibody domain exchange is an immunological solution to carbohydrate cluster recognition.
Science, 300, 2003
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8T71
 | | Crystal Structure of WT KRAS4a with bound GDP and Mg ion | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Tran, T.H, Whitley, M.J, Dharmaiah, S, Simanshu, D.K. | | Deposit date: | 2023-06-19 | | Release date: | 2024-02-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties.
Sci Adv, 10, 2024
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5F24
 | | Crystal structure of dual specific IMPase/NADP phosphatase bound with D-inositol-1-phosphate | | Descriptor: | CALCIUM ION, CHLORIDE ION, D-MYO-INOSITOL-1-PHOSPHATE, ... | | Authors: | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | Deposit date: | 2015-12-01 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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6OV0
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6N92
 | | Methylmalonyl-CoA decarboxylase in complex with 2-nitronate-propionyl-CoA | | Descriptor: | (2E)-2-(hydroxyimino)propanoic acid, IMIDAZOLE, Methylmalonyl-CoA decarboxylase, ... | | Authors: | Stunkard, L.M, Dixon, A.D, Huth, T.J, Lohman, J.R. | | Deposit date: | 2018-11-30 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Sulfonate/Nitro Bearing Methylmalonyl-Thioester Isosteres Applied to Methylmalonyl-CoA Decarboxylase Structure-Function Studies.
J. Am. Chem. Soc., 141, 2019
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1C2Y
 | | CRYSTAL STRUCTURES OF A PENTAMERIC FUNGAL AND AN ICOSAHEDRAL PLANT LUMAZINE SYNTHASE REVEALS THE STRUCTURAL BASIS FOR DIFFERENCES IN ASSEMBLY | | Descriptor: | 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE, PROTEIN (LUMAZINE SYNTHASE) | | Authors: | Persson, K, Schneider, G, Jordan, D.B, Viitanen, P.V, Sandalova, T. | | Deposit date: | 1999-07-27 | | Release date: | 2000-07-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure analysis of a pentameric fungal and an icosahedral plant lumazine synthase reveals the structural basis for differences in assembly.
Protein Sci., 8, 1999
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7U9P
 | | SARS-CoV-2 spike trimer RBD in complex with Fab NA8 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, NA8 Fab heavy chain, NA8 Fab light chain, ... | | Authors: | Tsybovsky, Y, Kwong, P.D, Farci, P. | | Deposit date: | 2022-03-11 | | Release date: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Potent monoclonal antibodies neutralize Omicron sublineages and other SARS-CoV-2 variants.
Cell Rep, 41, 2022
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5F53
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6WU4
 | | Structure of the LaINDY-alpha-ketoglutarate complex | | Descriptor: | DASS family sodium-coupled anion symporter | | Authors: | Sauer, D.B, Marden, J.J, Cocco, N, Song, J.M, Wang, D.N, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2020-05-04 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.71 Å) | | Cite: | Structural basis for the reaction cycle of DASS dicarboxylate transporters.
Elife, 9, 2020
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6T5J
 | | Structure of NUDT15 in complex with inhibitor TH1760 | | Descriptor: | 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Carter, M, Rehling, D, Desroses, M, Zhang, S.M, Hagenkort, A, Valerie, N.C.K, Helleday, T, Stenmark, P. | | Deposit date: | 2019-10-16 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of a chemical probe against NUDT15.
Nat.Chem.Biol., 16, 2020
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7OCK
 | | MAT in complex with SAMH | | Descriptor: | S-adenosylmethionine synthase, SAM hydrolase | | Authors: | Simon, H, Kleiner, D, Shmulevich, F, Zarivach, R, Zalk, R, Tang, H, Ding, F, Bershtein, S. | | Deposit date: | 2021-04-27 | | Release date: | 2021-07-21 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | SAMase of Bacteriophage T3 Inactivates Escherichia coli's Methionine S -Adenosyltransferase by Forming Heteropolymers.
Mbio, 12, 2021
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4ZE3
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140H mutant complexed with fluconazole | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Monk, B.C, Tyndall, J.D.A. | | Deposit date: | 2015-04-20 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase.
Sci Rep, 6, 2016
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4TZQ
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6TQ6
 | | Crystal structure of the Orexin-1 receptor in complex with Compound 14 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-01-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.546 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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