6LRC
 
 | | Human cGAS catalytic domain bound with the inhibitor PF-06928215 | | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xu, Y.C. | | Deposit date: | 2020-01-15 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.831 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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5FFV
 | | Crystal structure of the bromodomain of human BRPF1 in complex with H3K14ac histone peptide | | Descriptor: | 1,2-ETHANEDIOL, Histone H3, Peregrin | | Authors: | Tallant, C, Nunez-Alonso, G, Savitsky, P, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2015-12-19 | | Release date: | 2015-12-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of the bromodomain of human BRPF1 in complex with H3K14ac histone peptide
To Be Published
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6LRL
 | | Human cGAS catalytic domain bound with compound s2 | | Descriptor: | 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.655 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6TQB
 | | X-ray structure of Roquin ROQ domain in complex with a UCP3 CDE1 SL RNA motif | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Binas, O, Tants, J.-N, Peter, S.A, Janowski, R, Davydova, E, Braun, J, Niessing, D, Schwalbe, H, Weigand, J.E, Schlundt, A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the recognition of transiently structured AU-rich elements by Roquin.
Nucleic Acids Res., 48, 2020
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8TXE
 | | Crystal structure of KRAS G12D in complex with GDP and compound 5 | | Descriptor: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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5CIM
 | | Structure of Mycobacterium thermoresistibile GlgE in complex with maltose (cocrystallisation with maltose-1-phosphate) at 3.32A resolution | | Descriptor: | Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Mendes, V, Blaszczyk, M, Maranha, A, Empadinhas, N, Blundell, T.L. | | Deposit date: | 2015-07-13 | | Release date: | 2015-12-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Structure of Mycobacterium thermoresistibile GlgE defines novel conformational states that contribute to the catalytic mechanism.
Sci Rep, 5, 2015
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6HVJ
 | | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 3 | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ... | | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | | Deposit date: | 2018-10-11 | | Release date: | 2018-11-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
ChemMedChem, 14, 2019
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4Y3T
 | | Endothiapepsin in complex with fragment 207 | | Descriptor: | (3R)-piperidin-3-yl(piperidin-1-yl)methanone, (3S)-piperidin-3-yl(piperidin-1-yl)methanone, ACETATE ION, ... | | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
To Be Published
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6LXK
 | | Crystal structure of Z2B3 D102R Fab in complex with influenza virus neuraminidase from A/Serbia/NS-601/2014 (H1N1) | | Descriptor: | CALCIUM ION, Heavy chain of Z2B3-D102R Fab, Light chain of Z2B3-D102R Fab, ... | | Authors: | Jiang, H, Peng, W, Qi, J, Chai, Y, Song, H, Shi, Y, Gao, G.F, Wu, Y. | | Deposit date: | 2020-02-11 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.608 Å) | | Cite: | Structure-Based Modification of an Anti-neuraminidase Human Antibody Restores Protection Efficacy against the Drifted Influenza Virus.
Mbio, 11, 2020
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7X38
 | | Cryo-EM structure of Coxsackievirus B1 empty particle in complex with nAb 8A10 (CVB1-E:8A10) | | Descriptor: | 8A10 heavy chain, 8A10 light chain, VP2, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-28 | | Release date: | 2022-09-28 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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7X3F
 | | Cryo-EM structure of Coxsackievirus B1 A-particle in complex with nAb 9A3 (CVB1-A:9A3) | | Descriptor: | 9A3 heavy chain, 9A3 light chain, VP2, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-28 | | Release date: | 2022-09-28 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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4YRK
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5W6S
 | | Crystal structure of Bacteriophage CBA120 tailspike protein 2 enzymatically active domain (TSP2dN, orf211) complex with Escherichia Coli O157-antigen | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, POTASSIUM ION, ... | | Authors: | Plattner, M, Shneider, M.M, Leiman, P.G. | | Deposit date: | 2017-06-16 | | Release date: | 2018-10-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.263 Å) | | Cite: | Structure and Function of the Branched Receptor-Binding Complex of Bacteriophage CBA120.
J.Mol.Biol., 431, 2019
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6TTN
 | | N-terminally truncated hyoscyamine 6-hydroxylase (tH6H) in complex with N-oxalylglycine and hyoscyamine | | Descriptor: | 1,2-ETHANEDIOL, Hyoscyamine 6 beta-hydroxylase, N-OXALYLGLYCINE, ... | | Authors: | Kluza, A, Mrugala, B, Porebski, P.J, Kurpiewska, K, Niedzialkowska, E, Weiss, M.S, Borowski, T. | | Deposit date: | 2019-12-29 | | Release date: | 2020-03-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Regioselectivity of hyoscyamine 6 beta-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations.
Dalton Trans, 49, 2020
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4Y3W
 | | Endothiapepsin in complex with fragment 35 | | Descriptor: | (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 1,2-ETHANEDIOL, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5CNI
 | | mGlu2 with Glutamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLUTAMIC ACID, ... | | Authors: | Clawson, D.K, Atwell, S, Monn, J.A. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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7X2I
 | | Cryo-EM structure of Coxsackievirus B1 pre-A particle in complex with nAb 2E6 (CVB1-pre-A:2E6) | | Descriptor: | 2E6 heavy chain, 2E6 light chain, Capsid protein VP4, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-25 | | Release date: | 2022-09-28 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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7X2G
 | | Cryo-EM structure of Coxsackievirus B1 empty particle in complex with nAb nAb 2E6 (CVB1-E:2E6) | | Descriptor: | 2E6 heavy chain, 2E6 light chain, VP2, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-25 | | Release date: | 2022-09-28 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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7X2O
 | | Cryo-EM structure of Coxsackievirus B1 mature virion in complex with nAb 2E6 (CVB1-M:2E6) | | Descriptor: | 2E6 heavy chain, 2E6 light chain, Capsid protein VP4, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-25 | | Release date: | 2022-09-28 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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7X49
 | | Cryo-EM structure of Coxsackievirus B1 mature virion in complex with nAb 8A10 (classified from CVB1 mature virion in complex with 8A10 and 9A3) | | Descriptor: | 8A10 heavy chain, 8A10 light chain, Capsid protein VP4, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-03-02 | | Release date: | 2022-09-28 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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7X2W
 | | Cryo-EM structure of Coxsackievirus B1 pre-A particle in complex with nAb 8A10 (CVB1-pre-A:8A10) | | Descriptor: | 8A10 heavy chain, 8A10 light chain, Capsid protein VP4, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-26 | | Release date: | 2022-09-28 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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7X2T
 | | Cryo-EM structure of Coxsackievirus B1 mature virion in complex with nAb 8A10 (CVB1-M:8A10) | | Descriptor: | 8A10 heavy chain, 8A10 light chain, Capsid protein VP4, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-26 | | Release date: | 2022-09-28 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.69 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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9HLJ
 | | Crystal structure of GV37-TCR in complex with HLA-C*12:02 with KAYNVTQAF (KF9), a 9-mer epitope from SARS-CoV-2 Nucleocapsid (N266-274) | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GV37-TCR alpha chain, ... | | Authors: | Ahn, Y.M, Maddumage, J.C, Chatzileontiadou, D.S.M, Gras, S. | | Deposit date: | 2024-12-05 | | Release date: | 2025-08-06 | | Last modified: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Molecular basis of potent antiviral HLA-C-restricted CD8 + T cell response to an immunodominant SARS-CoV-2 nucleocapsid epitope.
Nat Commun, 16, 2025
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7X37
 | | Cryo-EM structure of Coxsackievirus B1 A particle in complex with nAb 2E6 (CVB1-A:2E6) | | Descriptor: | 2E6 heavy chain, 2E6 light chain, VP2, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-28 | | Release date: | 2022-09-28 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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7X3E
 | | Cryo-EM structure of Coxsackievirus B1 pre-A-particle in complex with nAb 9A3 (CVB1-pre-A:9A3) | | Descriptor: | 9A3 heavy chain, 9A3 light chain, Capsid protein VP4, ... | | Authors: | Zheng, Q, Zhu, R, Sun, H, Cheng, T, Li, S, Xia, N. | | Deposit date: | 2022-02-28 | | Release date: | 2022-09-28 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Structural basis for the synergistic neutralization of coxsackievirus B1 by a triple-antibody cocktail.
Cell Host Microbe, 30, 2022
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