8W9A
 
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site | | Descriptor: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Huang, X, Ren, X, Zhong, W. | | Deposit date: | 2023-09-05 | | Release date: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
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8W9B
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | | Descriptor: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Huang, X, Ren, X, Zhong, W. | | Deposit date: | 2023-09-05 | | Release date: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
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5IPJ
 | | Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor. | | Descriptor: | 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Mohr, C. | | Deposit date: | 2016-03-09 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.
J.Med.Chem., 59, 2016
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7KQP
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) | | Descriptor: | Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KQW
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KQO
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7KR0
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-18 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.77 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KR1
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 310 K) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-18 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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8S9M
 | | DNA cytosine-N4 methyltransferase (residues 79-324) from the Bdelloid rotifer Adineta vaga | | Descriptor: | 1,2-ETHANEDIOL, DNA cytosine-N4 methyltransferase, SINEFUNGIN | | Authors: | Zhou, J, Horton, J.R, Cheng, X. | | Deposit date: | 2023-03-29 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Biochemical and structural characterization of the first-discovered metazoan DNA cytosine-N4 methyltransferase from the bdelloid rotifer Adineta vaga.
J.Biol.Chem., 299, 2023
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8S9N
 | | DNA cytosine-N4 methyltransferase (residues 61-324) from the Bdelloid rotifer Adineta vaga - C2 crystal form | | Descriptor: | 1,2-ETHANEDIOL, DNA cytosine-N4 methyltransferase, SINEFUNGIN | | Authors: | Zhou, J, Horton, J.R, Cheng, X. | | Deposit date: | 2023-03-29 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Biochemical and structural characterization of the first-discovered metazoan DNA cytosine-N4 methyltransferase from the bdelloid rotifer Adineta vaga.
J.Biol.Chem., 299, 2023
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8S9O
 | | DNA cytosine-N4 methyltransferase (residues 61-324) from the Bdelloid rotifer Adineta vaga - P1 crystal form | | Descriptor: | 1,2-ETHANEDIOL, DNA cytosine-N4 methyltransferase, SINEFUNGIN | | Authors: | Zhou, J, Horton, J.R, Cheng, X. | | Deposit date: | 2023-03-29 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Biochemical and structural characterization of the first-discovered metazoan DNA cytosine-N4 methyltransferase from the bdelloid rotifer Adineta vaga.
J.Biol.Chem., 299, 2023
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8FHS
 | | Human L-type voltage-gated calcium channel Cav1.2 in the presence of amiodarone and sofosbuvir at 3.3 Angstrom resolution | | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2022-12-15 | | Release date: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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4FLH
 | | Crystal structure of human PI3K-gamma in complex with AMG511 | | Descriptor: | 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-06-14 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511.
J.Med.Chem., 55, 2012
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6X00
 | | Structure of DbNA(11) peptides bound to H-2Db MHC-I | | Descriptor: | Beta-2-microglobulin, Epitope from Neuraminidase Protein (NA-181-191), H-2 class I histocompatibility antigen, ... | | Authors: | Farenc, C, Rossjohn, J. | | Deposit date: | 2020-05-14 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Overlapping Peptides Elicit Distinct CD8 + T Cell Responses following Influenza A Virus Infection.
J Immunol., 205, 2020
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6WZY
 | | Structure of DbNA(10) peptides bound to H-2Db MHC-I | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Farenc, C, Rossjohn, J. | | Deposit date: | 2020-05-14 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Overlapping Peptides Elicit Distinct CD8 + T Cell Responses following Influenza A Virus Infection.
J Immunol., 205, 2020
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3QJZ
 | | Crystal structure of PI3K-gamma in complex with benzothiazole 1 | | Descriptor: | N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-31 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
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6XML
 | | Human aldolase A I98C | | Descriptor: | Fructose-bisphosphate aldolase A, GLYCEROL, PHOSPHATE ION | | Authors: | Meneely, K.M, Brewer, K, Lamb, A.L. | | Deposit date: | 2020-06-30 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Substitutions at a rheostat position in human aldolase A cause a shift in the conformational population.
Protein Sci., 31, 2022
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6XMO
 | | Human aldolase A I98F | | Descriptor: | Fructose-bisphosphate aldolase A, GLYCEROL, PHOSPHATE ION | | Authors: | Meneely, K.M, Lamb, A.L. | | Deposit date: | 2020-06-30 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Substitutions at a rheostat position in human aldolase A cause a shift in the conformational population.
Protein Sci., 31, 2022
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6XMH
 | | Human aldolase A wild type | | Descriptor: | Fructose-bisphosphate aldolase A, GLYCEROL, PHOSPHATE ION | | Authors: | Meneely, K.M, Lamb, A.L. | | Deposit date: | 2020-06-30 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Substitutions at a rheostat position in human aldolase A cause a shift in the conformational population.
Protein Sci., 31, 2022
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6XMM
 | | Human aldolase A I98S | | Descriptor: | Fructose-bisphosphate aldolase A, GLYCEROL, PHOSPHATE ION | | Authors: | Meneely, K.M, Brewer, K, Lamb, A.L. | | Deposit date: | 2020-06-30 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Substitutions at a rheostat position in human aldolase A cause a shift in the conformational population.
Protein Sci., 31, 2022
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3QK0
 | | Crystal structure of PI3K-gamma in complex with benzothiazole 82 | | Descriptor: | N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-31 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
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7WP6
 | | Cryo-EM structure of SARS-CoV-2 recombinant spike protein STFK in complex with three neutralizing antibodies | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 36H6 heavy chain, ... | | Authors: | Zheng, Q, Sun, H, Yuan, Q, Li, S, Xia, N. | | Deposit date: | 2022-01-23 | | Release date: | 2023-03-01 | | Last modified: | 2023-09-13 | | Method: | ELECTRON MICROSCOPY (3.81 Å) | | Cite: | Lineage-mosaic and mutation-patched spike proteins for broad-spectrum COVID-19 vaccine.
Cell Host Microbe, 30, 2022
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7WP8
 | | Cryo-EM structure of SARS-CoV-2 recombinant spike protein STFK1628x in complex with three neutralizing antibodies | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2B4 heavy chain, ... | | Authors: | Zheng, Q, Sun, H, Yuan, Q, Li, S, Xia, N. | | Deposit date: | 2022-01-23 | | Release date: | 2023-03-08 | | Last modified: | 2023-09-13 | | Method: | ELECTRON MICROSCOPY (3.88 Å) | | Cite: | Lineage-mosaic and mutation-patched spike proteins for broad-spectrum COVID-19 vaccine.
Cell Host Microbe, 30, 2022
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6MT0
 | | Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolodihydropyrrolone inhibitor | | Descriptor: | 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Mohr, C. | | Deposit date: | 2018-10-18 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of ( R)-8-(6-Methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4- b]pyrrol-2-yl)-3-(1-methylcyclopropyl)-2-((1-methylcyclopropyl)amino)quinazolin-4(3 H)-one, a Potent and Selective Pim-1/2 Kinase Inhibitor for Hematological Malignancies.
J. Med. Chem., 62, 2019
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5RSO
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000226 | | Descriptor: | Non-structural protein 3, PARA ACETAMIDO BENZOIC ACID | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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