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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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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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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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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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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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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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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8DG8
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8DG9
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7QGW
 | | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Calpeptin, ... | | 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: | 2021-12-10 | | Release date: | 2022-12-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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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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7U64
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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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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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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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7U62
 | | Crystal structure of Anti-Heroin Antibody HY4-1F9 Fab Complexed with Morphine | | Descriptor: | (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL, ACETATE ION, HY4-1F9 Fab Heavy Chain, ... | | Authors: | Rodarte, J.V, Pancera, M.P. | | Deposit date: | 2022-03-03 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structures of drug-specific monoclonal antibodies bound to opioids and nicotine reveal a common mode of binding.
Structure, 31, 2023
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7U63
 | | Crystal Structure Anti-Oxycodone Antibody HY2-A12 Fab Complexed with Oxycodone | | Descriptor: | 14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one, HY2-A12 Fab Heavy Chain, HY2-A12 Fab Light Chain | | Authors: | Rodarte, J.V, Pancera, M.P, Weidle, C, Rupert, P.B, Strong, R.K. | | Deposit date: | 2022-03-03 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of drug-specific monoclonal antibodies bound to opioids and nicotine reveal a common mode of binding.
Structure, 31, 2023
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7Q8I
 | | Peptide AVAEKQ in complex with human cathepsin V C25S mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, AVAEKQ peptide, CHLORIDE ION, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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7Q8O
 | | Peptide LLSGKE in complex with human cathepsin V C25S mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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7Q8H
 | | Peptide EVCKKKK in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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7Q9H
 | | Peptide LLKAVAEKQ in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-12 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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7Q8D
 | | Peptide TRESEDLE in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ASP-LEU-GLU(AMI), CHLORIDE ION, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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