8Q2K
 
 | | Tau - AD-MIA3 | | Descriptor: | Isoform Tau-D of Microtubule-associated protein tau | | Authors: | Lovestam, S, Li, D, Scheres, S.H.W, Goedert, M. | | Deposit date: | 2023-08-02 | | Release date: | 2023-08-30 | | Last modified: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (2.88 Å) | | Cite: | Disease-specific tau filaments assemble via polymorphic intermediates.
Nature, 625, 2024
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6SKB
 | | Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A | | Descriptor: | 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, ... | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-08-15 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
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8Q8M
 | | Tau - AD-PHF long crossover | | Descriptor: | Isoform Tau-D of Microtubule-associated protein tau | | Authors: | Lovestam, S, Li, D, Scheres, S.H.W, Goedert, M. | | Deposit date: | 2023-08-18 | | Release date: | 2023-09-20 | | Last modified: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Disease-specific tau filaments assemble via polymorphic intermediates.
Nature, 625, 2024
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8Q2L
 | | Tau - AD-MIA4 | | Descriptor: | Isoform Tau-D of Microtubule-associated protein tau | | Authors: | Lovestam, S, Li, D, Scheres, S.H.W, Goedert, M. | | Deposit date: | 2023-08-02 | | Release date: | 2023-09-20 | | Last modified: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Disease-specific tau filaments assemble via polymorphic intermediates.
Nature, 625, 2024
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4HLE
 | | Compound 21 (1-alkyl-substituted 1,2,4-triazoles) | | Descriptor: | 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Rouge, L, Wu, P. | | Deposit date: | 2012-10-16 | | Release date: | 2013-01-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 23, 2013
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8Q8V
 | | Tau - CTE-MIA3 | | Descriptor: | Isoform Tau-D of Microtubule-associated protein tau | | Authors: | Lovestam, S, Li, D, Scheres, S.H.W, Goedert, M. | | Deposit date: | 2023-08-18 | | Release date: | 2023-09-20 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Disease-specific tau filaments assemble via polymorphic intermediates.
Nature, 625, 2024
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8Q8S
 | | Tau - AD-THF | | Descriptor: | Isoform Tau-D of Microtubule-associated protein tau | | Authors: | Lovestam, S, Li, D, Scheres, S.H.W, Goedert, M. | | Deposit date: | 2023-08-18 | | Release date: | 2023-09-20 | | Last modified: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Disease-specific tau filaments assemble via polymorphic intermediates.
Nature, 625, 2024
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3R30
 | | MK2 kinase bound to Compound 2 | | Descriptor: | 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid, MAP kinase-activated protein kinase 2 | | Authors: | Oubrie, A, Fisher, M. | | Deposit date: | 2011-03-15 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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6YEM
 | | H1N1 2009 PA Endonuclease in complex with Quambalarine B | | Descriptor: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Radilova, K, Brynda, J. | | Deposit date: | 2020-03-25 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors.
Eur.J.Med.Chem., 208, 2020
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8DIP
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030 | | Descriptor: | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-06-29 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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4PZW
 | | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | | Descriptor: | (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A. | | Deposit date: | 2014-03-31 | | Release date: | 2014-05-14 | | Last modified: | 2014-10-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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3R2Y
 | | MK2 kinase bound to Compound 1 | | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MALONATE ION, MAP kinase-activated protein kinase 2 | | Authors: | Oubrie, A, Leonard, P. | | Deposit date: | 2011-03-15 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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6SKD
 | | Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3397892A | | Descriptor: | 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide, GLYCEROL, Kallikrein-6, ... | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-08-15 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
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4R93
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | | Descriptor: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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1RRI
 | | DHNA complex with 3-(5-amino-7-hydroxy-[1,2,3] triazolo [4,5-d]pyrimidin-2-yl)-benzoic acid | | Descriptor: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-08 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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6YT1
 | | Mtb TMK crystal structure in complex with compound 26 | | Descriptor: | 2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide, CITRIC ACID, Thymidylate kinase | | Authors: | Merceron, R, De Munck, S, Jian, Y, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S.N. | | Deposit date: | 2020-04-23 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Endeavors towards transformation of M. tuberculosis thymidylate kinase (MtbTMPK) inhibitors into potential antimycobacterial agents.
Eur.J.Med.Chem., 206, 2020
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1FMS
 | | Structure of complex between cyclohexyl-bis-furamidine and d(CGCGAATTCGCG) | | Descriptor: | 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION | | Authors: | Simpson, I.J, Lee, M, Kumar, A, Boykin, D.W, Neidle, S. | | Deposit date: | 2000-08-18 | | Release date: | 2000-09-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | DNA minor groove interactions and the biological activity of 2,5-bis-[4-(N-alkylamidino)phenyl] furans
Bioorg.Med.Chem.Lett., 10, 2000
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8E6C
 | | Crystal structure of MERS 3CL protease in complex with a m-fluorophenyl dimethyl sulfane inhibitor | | Descriptor: | Orf1a protein, [2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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5J6D
 | | Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine, FE (III) ION, ... | | Authors: | Stein, A.J, Goldberg, D.R, De Lombaert, S. | | Deposit date: | 2016-04-04 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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2NP8
 | | Structural Basis for the Inhibition of Aurora A Kinase by a Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors | | Descriptor: | N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE, SULFATE ION, Serine/threonine-protein kinase 6 | | Authors: | Tari, L.W, Hoffman, I.D, Bensen, D.C, Hunter, M.J, Nix, J, Nelson, K.J, McRee, D.E, Swanson, R.V. | | Deposit date: | 2006-10-26 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural basis for the inhibition of Aurora A kinase by a novel class of high affinity disubstituted pyrimidine inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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8DPJ
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030 | | Descriptor: | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-07-15 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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1RHQ
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4RIO
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1RHM
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1RHK
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