4CDC
| Human DPP1 in complex with (2S)-2-amino-N-((1S)-1-cyano-2-(4- phenylphenyl)ethyl)butanamide | Descriptor: | (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | Deposit date: | 2013-10-31 | Release date: | 2014-03-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate. J.Med.Chem., 57, 2014
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4CDD
| Human DPP1 in complex with (2S)-N-((1S)-1-cyano-2-(4-(4-cyanophenyl) phenyl)ethyl)piperidine-2-carboxamide | Descriptor: | (2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | Deposit date: | 2013-10-31 | Release date: | 2014-03-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate. J.Med.Chem., 57, 2014
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4CDE
| Human DPP1 in complex with 4-amino-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)tetrahydropyran-4-carboxamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE, CHLORIDE ION, ... | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | Deposit date: | 2013-10-31 | Release date: | 2014-03-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate. J.Med.Chem., 57, 2014
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4CSJ
| The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation | Descriptor: | 1,2-ETHANEDIOL, GLUCOCORTICOID RECEPTOR, N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide, ... | Authors: | Edman, K, Ahlgren, R, Bengtsson, M, Bladh, H, Backstrom, S, Dahmen, J, Henriksson, K, Hillertz, P, Hulikal, V, Jerre, A, Kinchin, L, Kase, C, Lepisto, M, Mile, I, Nilsson, S, Smailagic, A, Taylor, J, Tjornebo, A, Wissler, L, Hansson, T. | Deposit date: | 2014-03-07 | Release date: | 2014-05-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Discovery of Potent and Selective Non-Steroidal Glucocorticoid Receptor Modulators, Suitable for Inhalation. Bioorg.Med.Chem.Lett., 24, 2014
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7PRV
| The glucocorticoid receptor in complex with fluticasone furoate, a PGC1a coactivator fragment and sgk 23bp | Descriptor: | (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate, 1,2-ETHANEDIOL, DNA (5'-D(*TP*AP*CP*AP*GP*AP*AP*CP*AP*TP*TP*TP*TP*GP*TP*CP*CP*GP*TP*CP*GP*A)-3'), ... | Authors: | Postel, S, Edman, K, Wissler, L. | Deposit date: | 2021-09-22 | Release date: | 2023-02-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication. Nat.Struct.Mol.Biol., 30, 2023
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7PRX
| wildtype ligand binding domain of the glucocorticoid receptor complexed with velsecorat and a PGC1a coactivator fragment | Descriptor: | Glucocorticoid receptor, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Velsecorat | Authors: | Edman, K, Wissler, L, Koehler, C, Postel, S. | Deposit date: | 2021-09-22 | Release date: | 2023-02-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication. Nat.Struct.Mol.Biol., 30, 2023
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7PRW
| The glucocorticoid receptor in complex with velsecorat, a PGC1a coactivator fragment and sgk 23bp | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*TP*AP*CP*AP*GP*AP*AP*CP*AP*TP*TP*TP*TP*GP*TP*CP*CP*GP*TP*CP*GP*A)-3'), DNA (5'-D(*TP*CP*GP*AP*CP*GP*GP*AP*CP*AP*AP*AP*AP*TP*GP*TP*TP*CP*TP*GP*TP*AP*C)-3'), ... | Authors: | Postel, S, Edman, K, Wissler, L. | Deposit date: | 2021-09-22 | Release date: | 2023-02-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication. Nat.Struct.Mol.Biol., 30, 2023
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4BTK
| TTBK1 in complex with inhibitor | Descriptor: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, DIMETHYL SULFOXIDE, TAU-TUBULIN KINASE 1 | Authors: | Xue, Y, Wan, P, Hillertz, P, Schweikart, F, Zhao, Y, Wissler, L, Dekker, N. | Deposit date: | 2013-06-18 | Release date: | 2013-09-25 | Last modified: | 2017-03-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors. Chemmedchem, 8, 2013
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4BTJ
| TTBK1 in complex with ATP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, PHOSPHATE ION, ... | Authors: | Xue, Y, Wan, P, Hillertz, P, Schweikart, F, Zhao, Y, Wissler, L, Dekker, N. | Deposit date: | 2013-06-18 | Release date: | 2013-09-25 | Last modified: | 2017-03-29 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors. Chemmedchem, 8, 2013
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4BTM
| TTBK1 in complex with inhibitor | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, SULFATE ION, ... | Authors: | Xue, Y, Wan, P, Hillertz, P, Schweikart, F, Zhao, Y, Wissler, L, Dekker, N. | Deposit date: | 2013-06-18 | Release date: | 2013-09-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors. Chemmedchem, 8, 2013
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6YOS
| Binary complex of 14-3-3 zeta with Glucocorticoid Receptor (GR) pT524 pS617 peptide | Descriptor: | 14-3-3 protein zeta/delta, Glucocorticoid receptor,Glucocorticoid receptor | Authors: | Munier, C.C, Edman, K, Perry, M.W.D, Ottmann, C. | Deposit date: | 2020-04-15 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Glucocorticoid receptor Thr524 phosphorylation by MINK1 induces interactions with 14-3-3 protein regulators. J.Biol.Chem., 296, 2021
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6YO8
| Binary complex of 14-3-3 zeta with Glucocorticoid Receptor (GR) pT524 peptide | Descriptor: | 14-3-3 protein zeta/delta, Glucocorticoid receptor | Authors: | Munier, C.C, Edman, K, Perry, M.W.D, Ottmann, C. | Deposit date: | 2020-04-14 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Glucocorticoid receptor Thr524 phosphorylation by MINK1 induces interactions with 14-3-3 protein regulators. J.Biol.Chem., 296, 2021
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6YMO
| Binary complex of 14-3-3 zeta with Glucocorticoid Receptor (GR) pS617 peptide | Descriptor: | 14-3-3 protein zeta/delta, 2-HYDROXYBENZOIC ACID, Glucocorticoid receptor, ... | Authors: | Munier, C.C, Edman, K, Perry, M.W.D, Ottmann, C. | Deposit date: | 2020-04-09 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Glucocorticoid receptor Thr524 phosphorylation by MINK1 induces interactions with 14-3-3 protein regulators. J.Biol.Chem., 296, 2021
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8A9G
| Binary complex of 14-3-3 zeta Glucocorticoid Receptor (GR) pT524 peptide stabilised by (R)-para chloropyrrolidone1 | Descriptor: | 14-3-3 protein zeta/delta, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-[(2~{R})-3-(4-chlorophenyl)carbonyl-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid, ... | Authors: | Munier, C.C, Edman, K, Perry, M.W.D, Ottmann, C. | Deposit date: | 2022-06-28 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.961 Å) | Cite: | Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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5ANW
| MTH1 in complex with compound 24 | Descriptor: | 2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2015-09-08 | Release date: | 2016-03-02 | Last modified: | 2016-04-06 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival. J.Med.Chem., 59, 2016
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5ANU
| MTH1 in complex with compound 15 | Descriptor: | 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, DIMETHYL SULFOXIDE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2015-09-08 | Release date: | 2016-03-02 | Last modified: | 2016-04-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival. J.Med.Chem., 59, 2016
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5ANV
| MTH1 in complex with compound 15 | Descriptor: | 4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | Authors: | Read, J.A, Breed, J. | Deposit date: | 2015-09-08 | Release date: | 2016-03-02 | Last modified: | 2016-04-06 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival. J.Med.Chem., 59, 2016
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6HL1
| Crystal Structure of Farnesoid X receptor (FXR) with bound NCoA-2 peptide and CDCA | Descriptor: | Bile acid receptor, CHENODEOXYCHOLIC ACID, NCoA-2 peptide (Nuclear receptor coactivator 2), ... | Authors: | Kudlinzki, D, Merk, D, Linhard, V.L, Saxena, K, Schubert-Zsilavecz, M, Schwalbe, H. | Deposit date: | 2018-09-10 | Release date: | 2019-05-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Molecular tuning of farnesoid X receptor partial agonism. Nat Commun, 10, 2019
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6HL0
| Crystal Structure of Farnesoid X receptor (FXR) with bound NCoA-2 peptide | Descriptor: | Bile acid receptor, NCoA-2 peptide (Nuclear receptor coactivator 2), LYS-GLU-ASN-ALA-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS-ASP | Authors: | Kudlinzki, D, Merk, D, Linhard, V.L, Saxena, K, Schubert-Zsilavecz, M, Schwalbe, H. | Deposit date: | 2018-09-10 | Release date: | 2019-05-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Molecular tuning of farnesoid X receptor partial agonism. Nat Commun, 10, 2019
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8OOG
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6Z6A
| Keap1 macrocycle complex | Descriptor: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Johansson, P. | Deposit date: | 2020-05-28 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Mining Natural Products for Macrocycles to Drug Difficult Targets. J.Med.Chem., 64, 2021
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7Q6Q
| Keap1 compound complex | Descriptor: | (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Johansson, P. | Deposit date: | 2021-11-09 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7Q5H
| Keap1 compound complex | Descriptor: | (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Johansson, P. | Deposit date: | 2021-11-03 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7Q96
| Keap1 compound complex | Descriptor: | 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Johansson, P. | Deposit date: | 2021-11-12 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.415 Å) | Cite: | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7Q6S
| Keap1 compound complex | Descriptor: | (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Johansson, P. | Deposit date: | 2021-11-09 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.143 Å) | Cite: | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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