8C3D
 
 | | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, CALCIUM ION, Cathepsin K | | Authors: | Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D. | | Deposit date: | 2022-12-23 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7MFH
 | | Crystal structure of BIO-32546 bound mouse Autotaxin | | Descriptor: | (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-04-09 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546.
Acs Med.Chem.Lett., 12, 2021
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7MU7
 | | Ask1 bound to compound 3 | | Descriptor: | 1,2-ETHANEDIOL, 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Chodaparambil, J.V, Marcotte, D.J. | | Deposit date: | 2021-05-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.298 Å) | | Cite: | Discovery of Potent, Selective and CNS-Penetrant Apoptosis Signal-regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation in Vivo
To Be Published
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6VRE
 | | Structure of ASK1 bound to BIO-1772961 | | Descriptor: | 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Chodaparambil, J.V, Marcotte, D.J. | | Deposit date: | 2020-02-07 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6VRF
 | | ADP bound TTBK2 kinase domain | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Chodaparambil, J.V, Marcotte, D.J. | | Deposit date: | 2020-02-07 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanisms of Regulation and Diverse Activities of Tau-Tubulin Kinase (TTBK) Isoforms.
Cell Mol Neurobiol, 41, 2021
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7SXJ
 | | BIO-2895 (BRD0705) bound GSK3beta-axin complex | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7SXG
 | | BIO-8546 bound GSK3alpha-axin complex | | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7SXF
 | | BIO-2895 (BRD0705) bound GSK3alpha-axin complex | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ... | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7SXH
 | | BIO-8546 bound GSK3beta-axin complex | | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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9AXQ
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9AXP
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9AXO
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9AXN
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7JXX
 | | Structure of TTBK1 kinase domain in complex with Compound 3 | | Descriptor: | 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, SODIUM ION, Tau-tubulin kinase 1 | | Authors: | Chodaprambil, J.V. | | Deposit date: | 2020-08-28 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
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7JXY
 | | Structure of TTBK1 kinase domain in complex with Compound 18 | | Descriptor: | (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol, Tau-tubulin kinase 1 | | Authors: | Chodaprambil, J.V. | | Deposit date: | 2020-08-28 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
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7Z7W
 | | REP-related Chom18 variant with double GC base pairing | | Descriptor: | Chom18-GC DNA, STRONTIUM ION | | Authors: | Svoboda, J, Schneider, B, Berdar, D, Kolenko, P. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7Z82
 | | REP-related Chom18 variant with double AG mismatch | | Descriptor: | Chom18-AG DNA, STRONTIUM ION | | Authors: | Svoboda, J, Kolenko, P, Berdar, D, Schneider, B. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7Z7U
 | | REP-related Chom18 variant with double CG base pair | | Descriptor: | Chom18-CG DNA, STRONTIUM ION | | Authors: | Svoboda, J, Kolenko, P, Berdar, D, Schneider, B. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7Z7L
 | | REP-related Chom18 variant with double AC mismatch | | Descriptor: | Chom18-AC DNA, STRONTIUM ION | | Authors: | Svoboda, J, Schneider, B, Berdar, D, Kolenko, P. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7Z7Y
 | | REP-related Chom18 variant with double GT mismatch | | Descriptor: | Chom18-GT DNA, STRONTIUM ION | | Authors: | Svoboda, J, Schneider, B, Berdar, D, Kolenko, P. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7Z7Z
 | | REP-related Chom18 variant with double TA base pair | | Descriptor: | Chom18-TA DNA, STRONTIUM ION | | Authors: | Svoboda, J, Schneider, B, Berdar, D, Kolenko, P. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7Z7M
 | | REP-related Chom18 variant with double CC mismatch | | Descriptor: | Chom18-CC DNA, STRONTIUM ION | | Authors: | Svoboda, J, Schneider, B, Berdar, D, Kolenko, P. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7Z7K
 | | REP-related Chom18 variant with double AT base pairing | | Descriptor: | Chom18-AT DNA, STRONTIUM ION | | Authors: | Svoboda, J, Schneider, B, Berdar, D, Kolenko, P. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7Z81
 | | REP-related Chom18 variant with double TC mismatch | | Descriptor: | Chom18-TC DNA, STRONTIUM ION | | Authors: | Svoboda, J, Schneider, B, Berdar, D, Kolenko, P. | | Deposit date: | 2022-03-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
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7U64
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