8A46
 
 | | Crystal structure of the human Kelch domain of Keap1 in complex with compound S217879 | | Descriptor: | 2-[(1S,2R,8S)-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Weber, C, Vuillard, L, Delerive, P, Miallau, L. | | Deposit date: | 2022-06-10 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.323 Å) | | Cite: | Selective disruption of NRF2-KEAP1 interaction leads to NASH resolution and reduction of liver fibrosis in mice.
JHEP Rep, 5, 2023
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8A66
 | | Crystal structure of MST2 in complex with XMU-MP-1 | | Descriptor: | 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, SODIUM ION, Serine/threonine-protein kinase 3 36kDa subunit | | Authors: | Nawrotek, A, Vuillard, L, Miallau, L, Weber, C. | | Deposit date: | 2022-06-16 | | Release date: | 2022-07-20 | | Last modified: | 2022-12-07 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Crystal structure of the Kelch domain of human Keap1in complex with ligand S217879
To Be Published
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1A03
 | | THE THREE-DIMENSIONAL STRUCTURE OF CA2+-BOUND CALCYCLIN: IMPLICATIONS FOR CA2+-SIGNAL TRANSDUCTION BY S100 PROTEINS, NMR, 20 STRUCTURES | | Descriptor: | CALCYCLIN (RABBIT, CA2+) | | Authors: | Sastry, M, Ketchem, R.R, Crescenzi, O, Weber, C, Lubienski, M.J, Hidaka, H, Chazin, W.J. | | Deposit date: | 1997-12-08 | | Release date: | 1999-03-02 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | The three-dimensional structure of Ca(2+)-bound calcyclin: implications for Ca(2+)-signal transduction by S100 proteins.
Structure, 6, 1998
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7AJA
 | | Structure of DYRK1A in complex with compound 28 | | Descriptor: | 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJW
 | | Structure of DYRK1A in complex with compound 46 | | Descriptor: | 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKE
 | | Structure of DYRK1A in complex with compound 58 | | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-30 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJ4
 | | Structure of DYRK1A in complex with compound 5 | | Descriptor: | 4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKH
 | | Structure of DYRK2 in complex with compound 58 | | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-10-01 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKB
 | | Structure of DYRK1A in complex with compound 56 | | Descriptor: | 4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-30 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJY
 | | Structure of DYRK1A in complex with compound 51 | | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKL
 | | Structure of DYRK1A in complex with compound 50 | | Descriptor: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-10-01 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJ2
 | | Structure of DYRK1A in complex with compound 3 | | Descriptor: | 4-(4-methoxyphenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJ8
 | | Structure of DYRK1A in complex with compound 25 | | Descriptor: | 4-(1-benzofuran-5-yl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKF
 | | Structure of DYRK2 in complex with compound 50 | | Descriptor: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-30 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJ7
 | | Structure of DYRK1A in complex with compound 16 | | Descriptor: | 4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJS
 | | Structure of DYRK1A in complex with compound 33 | | Descriptor: | 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJ5
 | | Structure of DYRK1A in complex with compound 10 | | Descriptor: | 4-(1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJM
 | | Structure of DYRK1A in complex with compound 32 | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKA
 | | Structure of DYRK1A in complex with compound 54 | | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-30 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AK2
 | | Structure of DYRK1A in complex with compound 53 | | Descriptor: | 4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJV
 | | Structure of DYRK1A in complex with compound 38 | | Descriptor: | 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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8A5J
 | | Crystal structure of Human STE20-like kinase 1, MST1 in complex with compound XMU-MP-1 | | Descriptor: | 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, Serine/threonine-protein kinase 4 37kDa subunit | | Authors: | Nawrotek, A, Vuillard, L, Miallau, L. | | Deposit date: | 2022-06-15 | | Release date: | 2022-07-13 | | Method: | X-RAY DIFFRACTION (2.123 Å) | | Cite: | Crystal structure of the Kelch domain of human Keap1in complex with ligand S217879
To Be Published
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3CYS
 | | DETERMINATION OF THE NMR SOLUTION STRUCTURE OF THE CYCLOPHILIN A-CYCLOSPORIN A COMPLEX | | Descriptor: | CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | | Authors: | Spitzfaden, C, Braun, W, Wider, G, Widmer, H, Wuthrich, K. | | Deposit date: | 1994-02-28 | | Release date: | 1994-08-31 | | Last modified: | 2017-11-01 | | Method: | SOLUTION NMR | | Cite: | Determination of the NMR Solution Structure of the Cyclophilin A-Cyclosporin a Complex.
J.Biomol.NMR, 4, 1994
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2X6L
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2X69
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