8DJY
 
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one | | Descriptor: | (2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | | Deposit date: | 2022-07-01 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8DDE
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 4-(benzyloxy)-6-bromo-2-(1H-tetrazol-5-yl) yridine-3-ol | | Descriptor: | (2M)-6-bromo-3-hydroxy-2-(1H-tetrazol-5-yl)pyridin-4(1H)-one, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | | Deposit date: | 2022-06-17 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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6UVR
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7GNJ
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-976a33d5-1 (Mpro-P2724) | | Descriptor: | 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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6CDT
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4FQO
 | | Crystal Structure of Calcium-Loaded S100B Bound to SBi4211 | | Descriptor: | 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide, CALCIUM ION, Protein S100-B | | Authors: | McKnight, L.E, Raman, E.P, Bezawada, P, Kudrimoti, S, Wilder, P.T, Hartman, K.G, Toth, E.A, Coop, A, MacKerrell, A.D, Weber, D.J. | | Deposit date: | 2012-06-25 | | Release date: | 2012-10-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B.
ACS Med Chem Lett, 3, 2012
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5H8B
 | | Crystal structure of CK2 with compound 2 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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9BC2
 | | Transglutaminase 2 - Open State | | Descriptor: | CHLORIDE ION, HB-225 (gluten peptidomimetic TG2 inhibitor), Protein-glutamine gamma-glutamyltransferase 2, ... | | Authors: | Mathews, I.I, Sewa, A, Khosla, C. | | Deposit date: | 2024-04-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5H8G
 | | Crystal structure of CK2 with compound 7b | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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9BC3
 | | Transglutaminase 2 - Alternate state | | Descriptor: | CALCIUM ION, HB-225 (gluten peptidomimetic TG2 inhibitor), Protein-glutamine gamma-glutamyltransferase 2 | | Authors: | Mathews, I.I, Sewa, A.S, Khosla, C. | | Deposit date: | 2024-04-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5H8E
 | | Crystal structure of CK2 with compound 7h | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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6A7E
 | | Human dihydrofolate reductase complexed with NADPH and BT2 | | Descriptor: | 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Vanichtanankul, J, Tarnchompoo, B, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-04-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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7YLV
 | | yeast TRiC-plp2-substrate complex at S2 ATP binding state | | Descriptor: | Phosducin-like protein 2, T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, ... | | Authors: | Han, W.Y. | | Deposit date: | 2022-07-27 | | Release date: | 2023-03-29 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.91 Å) | | Cite: | Structural basis of plp2-mediated cytoskeletal protein folding by TRiC/CCT.
Sci Adv, 9, 2023
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7YLU
 | | yeast TRiC-plp2-substrate complex at S1 TRiC-NPP state | | Descriptor: | Phosducin-like protein 2, T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, ... | | Authors: | Han, W.Y. | | Deposit date: | 2022-07-27 | | Release date: | 2023-03-29 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (4.55 Å) | | Cite: | Structural basis of plp2-mediated cytoskeletal protein folding by TRiC/CCT.
Sci Adv, 9, 2023
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7YLW
 | | yeast TRiC-plp2-tubulin complex at S3 closed TRiC state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Han, W.Y. | | Deposit date: | 2022-07-27 | | Release date: | 2023-03-29 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | Structural basis of plp2-mediated cytoskeletal protein folding by TRiC/CCT.
Sci Adv, 9, 2023
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7YLX
 | | yeast TRiC-plp2-actin complex at S4 closed TRiC state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, MAGNESIUM ION, ... | | Authors: | Han, W.Y. | | Deposit date: | 2022-07-27 | | Release date: | 2023-03-29 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of plp2-mediated cytoskeletal protein folding by TRiC/CCT.
Sci Adv, 9, 2023
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6A7C
 | | Human dihydrofolate reductase complexed with NADPH and BT1 | | Descriptor: | 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Vanichtanankul, J, Tarnchompoo, B, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-04-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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5DTR
 | | Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine] | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine | | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | | Deposit date: | 2015-09-18 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
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6XM2
 | | The structure of the 4A11.v7 antibody in complex with human TGFb2 | | Descriptor: | 4A11.v7 heavy chain Fab (VH-CH1) IgG1 humanized, 4A11.v7 kappa light chain Fab (VL-CL) humanized, Transforming growth factor beta-2 | | Authors: | Lupardus, P.J, Yin, J.P. | | Deposit date: | 2020-06-29 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | TGF beta 2 and TGF beta 3 isoforms drive fibrotic disease pathogenesis.
Sci Transl Med, 13, 2021
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5DTQ
 | | Crystal structure of Dot1L in complex with inhibitor CPD3 [(2,6-dichlorophenyl)(quinolin-6-yl)methanone] | | Descriptor: | (2,6-dichlorophenyl)(quinolin-6-yl)methanone, Histone-lysine N-methyltransferase, H3 lysine-79 specific | | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | | Deposit date: | 2015-09-18 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
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5DTM
 | | Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide] | | Descriptor: | 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific | | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | | Deposit date: | 2015-09-18 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
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5I8B
 | | CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5218 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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5EJW
 | | Crystal structure of chromobox homolog 7 (CBX7) chromodomain with MS351 | | Descriptor: | (1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol, Chromobox protein homolog 7 | | Authors: | Ren, C, Zhou, M.M. | | Deposit date: | 2015-11-02 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Guided Discovery of Selective Antagonists for the Chromodomain of Polycomb Repressive Protein CBX7.
Acs Med.Chem.Lett., 7, 2016
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5ENM
 | | Compound 10 | | Descriptor: | (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Lewis, H.A. | | Deposit date: | 2015-11-09 | | Release date: | 2016-10-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
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5I8G
 | | CBP in complex with Cpd637 ((R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | | Descriptor: | (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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