4AQP
 
 | | The structure of the AXH domain of ataxin-1. | | Descriptor: | ATAXIN-1, DI(HYDROXYETHYL)ETHER, SODIUM ION | | Authors: | Rees, M, Chen, Y.W, de Chiara, C, Pastore, A. | | Deposit date: | 2012-04-19 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.452 Å) | | Cite: | Self-Assembly and Conformational Heterogeneity of the Axh Domain of Ataxin-1: An Unusual Example of a Chameleon Fold
Biophys.J., 104, 2013
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4APT
 | | The structure of the AXH domain of ataxin-1. | | Descriptor: | ATAXIN-1, SODIUM ION | | Authors: | Rees, M, Chen, Y.W, de Chiara, C, Pastore, A. | | Deposit date: | 2012-04-05 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Self-Assembly and Conformational Heterogeneity of the Axh Domain of Ataxin-1: An Unusual Example of a Chameleon Fold
Biophys.J., 104, 2013
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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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4JLR
 | | Crystal structure of a designed Respiratory Syncytial Virus Immunogen in complex with Motavizumab | | Descriptor: | Motavizumab Fab heavy chain, Motavizumab Fab light chain, PENTAETHYLENE GLYCOL, ... | | Authors: | Rupert, P.B, Correia, B, Schief, W, Strong, R.K. | | Deposit date: | 2013-03-12 | | Release date: | 2014-02-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Proof of principle for epitope-focused vaccine design.
Nature, 507, 2014
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6TET
 | | The structure of CYP121 in complex with inhibitor L21 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole, Mycocyclosin synthase, ... | | Authors: | Adam, S, Koehnke, J. | | Deposit date: | 2019-11-12 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49986887 Å) | | Cite: | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
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6TEV
 | | The structure of CYP121 in complex with inhibitor L44 | | Descriptor: | 1,2-ETHANEDIOL, 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole, Mycocyclosin synthase, ... | | Authors: | Adam, S, Koehnke, J. | | Deposit date: | 2019-11-12 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.70001268 Å) | | Cite: | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
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6TE7
 | | The structure of CYP121 in complex with inhibitor S2 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol, Mycocyclosin synthase, ... | | Authors: | Adam, S, Koehnke, J. | | Deposit date: | 2019-11-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.50001824 Å) | | Cite: | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
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6TVG
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7B85
 | | Crystal Structure of EGFR-WT in Complex with TAK-788 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-12-12 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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5J20
 | | HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-03-29 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J6L
 | | Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | | Descriptor: | Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J2V
 | | Crystal Structure of Hsp90-alpha Apo N-domain | | Descriptor: | Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-03-30 | | Release date: | 2017-10-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J64
 | | Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | | Descriptor: | 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-04 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J86
 | | Crystal Structure of Hsp90-alpha N-domain in complex with 2,4-Dihydroxy-N-methyl-5-(5-oxo-4-o-tolyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)-N-thiophen-2-ylmethyl-benzamide | | Descriptor: | 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-07 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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7Z3U
 | | Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, Calpeptin, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7Z58
 | | Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin | | Descriptor: | 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-08 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7Z3T
 | | Crystal structure of apo human Cathepsin L | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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5J2X
 | | Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-03-30 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J6M
 | | Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J8M
 | | Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-08 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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5J8U
 | | Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-08 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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7ZUN
 | | Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone compound | | Descriptor: | (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol, Isoform 2 of Serine/threonine-protein kinase pim-1 | | Authors: | Casale, E. | | Deposit date: | 2022-05-12 | | Release date: | 2022-10-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Stereoselective synthesis of 3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as PIM kinase inhibitors inspired from marine alkaloids.
Chirality, 34, 2022
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8A53
 | | Crystal structure of AtMCA-IIf C147A (metacaspase 9) from Arabidopsis thaliana | | Descriptor: | Metacaspase-9, NITRATE ION | | Authors: | Sabljic, I, Stael, S, Stahlberg, J, Bozhkov, P. | | Deposit date: | 2022-06-14 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-function study of a Ca 2+ -independent metacaspase involved in lateral root emergence.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8SK5
 | | Crystal structure of the SARS-CoV-2 neutralizing VHH 7A9 bound to the spike receptor binding domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, anti-SARS-CoV-2 receptor binding domain VHH | | Authors: | Noland, C.L, Pande, K, Zhang, L, Zhou, H, Galli, J, Eddins, M, Gomez-Llorente, Y. | | Deposit date: | 2023-04-18 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Discovery and multimerization of cross-reactive single-domain antibodies against SARS-like viruses to enhance potency and address emerging SARS-CoV-2 variants.
Sci Rep, 13, 2023
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4DFL
 | | Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, SULFATE ION, ... | | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | | Deposit date: | 2012-01-24 | | Release date: | 2012-04-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Pyrazine-based Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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