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
|
|
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
|
|
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
|
|
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
|
|
7Q8R
| Keap1 compound complex | Descriptor: | 3-[(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: | 2021-11-11 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.282 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
|
|
5OVR
| X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors | Descriptor: | Tyrosine-protein phosphatase non-receptor type 5, [(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid | Authors: | Kack, H, Wissler, L. | Deposit date: | 2017-08-29 | Release date: | 2017-11-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors. J. Med. Chem., 60, 2017
|
|
5OVX
| X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors | Descriptor: | Tyrosine-protein phosphatase non-receptor type 5, [(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid | Authors: | Kack, H, Wissler, L. | Deposit date: | 2017-08-30 | Release date: | 2017-11-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors. J. Med. Chem., 60, 2017
|
|
5OW1
| |
5SW3
| Crystal Structure of TGT in complex with 3-Pyridinecarboxylic acid, 6-(dimethylamino) | Descriptor: | 6-(dimethylamino)pyridine-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2016-08-08 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
|
|
5UTJ
| Crystal Structure of TGT in complex with 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine | Descriptor: | 8-AZAXANTHINE, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-02-15 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.549 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
|
|
5V3C
| Crystal structure of TGT in complex with 4-(aminomethane)cyclohexane-1-carboxylic acid | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-03-07 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
|
|
5UTI
| Crystal Structure of TGT in complex with fragment in preQ1 pocket | Descriptor: | DIMETHYL SULFOXIDE, L-CANAVANINE, Queuine tRNA-ribosyltransferase, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-02-15 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
|
|
5N6F
| Crystal structure of TGT in complex with guanine fragment | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GUANINE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-02-15 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.11909521 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
|
|
6EL6
| Glucocorticoid Receptor in complex with compound 4 | Descriptor: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-09-28 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile. J. Med. Chem., 61, 2018
|
|
6EL9
| Glucocorticoid Receptor in complex with AZD9567 | Descriptor: | 1,2-ETHANEDIOL, 2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide, Glucocorticoid receptor, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-09-28 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile. J. Med. Chem., 61, 2018
|
|
6EL7
| Glucocorticoid Receptor in complex with compound 31 | Descriptor: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-09-28 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile. J. Med. Chem., 61, 2018
|
|
6FSO
| Crystal Structure of TGT in complex with methyl({[5-(pyridin-3-yloxy)furan-2-yl]methyl})amine | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2018-02-20 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
|
|
4BAM
| Thrombin in complex with inhibitor | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
|
|
4BAH
| Thrombin in complex with inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
|
|
4BAQ
| Thrombin in complex with inhibitor | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
|
|
4BAN
| Thrombin in complex with inhibitor | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
|
|
4BAK
| Thrombin in complex with inhibitor | Descriptor: | (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
|
|
4BAO
| Thrombin in complex with inhibitor | Descriptor: | (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
|
|