6UL5
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | Authors: | Ruiz, F.X, Pilch, A, Arnold, E. | Deposit date: | 2019-10-06 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel. J.Med.Chem., 63, 2020
|
|
7KXL
| BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | Descriptor: | 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
|
|
7KXO
| BTK1 SOAKED WITH COMPOUND 24 | Descriptor: | 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
|
|
7KXN
| BTK1 SOAKED WITH COMPOUND 26 | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
|
|
7KXP
| BTK1 SOAKED WITH COMPOUND 25 | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
|
|
7KXQ
| BTK1 SOAKED WITH COMPOUND 30 | Descriptor: | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
|
|
7KXM
| BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | Descriptor: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
|
|
9AXM
| Crystal structure of ARAF/MEK1 complex with NST-628 and a RAF dimer | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
|
|
9AXX
| Crystal structure of BRAF/MEK1 complex with NST-628 and an active RAF dimer | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
|
|
9AXH
| Crystal structure of KSR1/MEK1 complex heterotetramer with NST-628 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
|
|
9AY7
| Crystal structure of CRAF/MEK1 complex with NST-628 and inactive RAF | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-07 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
|
|
9AXC
| Activated CRAF/MEK heterotetramer from focused refinement of CRAF/MEK/14-3-3 complex | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide | Authors: | Quade, B, Cohen, S.E, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.16 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
|
|
9AYA
| Crystal structure of CRAF/MEK complex with NST-628 and active RAF dimer | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-07 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
|
|
9AXY
| Crystal structure of BRAF/MEK complex with NST-628 and inactive RAF | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
|
|
9AXA
| CryoEM structure of activated CRAF/MEK/14-3-3 complex with NST-628 | Descriptor: | 14-3-3 protein sigma, Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, ... | Authors: | Quade, B, Cohen, S.E, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.36 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
|
|
7MW4
| |
7MW2
| |
7MW3
| |
7MW5
| |
7MW6
| |
8HBC
| Crystal structure of the CysR-CTLD3 fragment of human DEC205 | Descriptor: | Lymphocyte antigen 75 | Authors: | Kong, D, Yu, B, Hu, Z, Cheng, C, Cao, L, He, Y. | Deposit date: | 2022-10-28 | Release date: | 2023-11-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Interaction of human dendritic cell receptor DEC205/CD205 with keratins. J.Biol.Chem., 300, 2024
|
|
6KXH
| Alp1U_Y247F mutant in complex with Fluostatin C | Descriptor: | D-MALATE, Fluostatin C, Putative hydrolase, ... | Authors: | Zhang, L, Yingli, Z, De, B.C, Zhang, C. | Deposit date: | 2019-09-11 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.78039551 Å) | Cite: | Mutation of an atypical oxirane oxyanion hole improves regioselectivity of the alpha / beta-fold epoxide hydrolase Alp1U. J.Biol.Chem., 295, 2020
|
|
6KXR
| Crystal structure of wild type Alp1U from the biosynthesis of kinamycins | Descriptor: | D-MALATE, Putative hydrolase | Authors: | Zhang, L, Yingli, Z, De, B.C, Zhang, C. | Deposit date: | 2019-09-12 | Release date: | 2020-09-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.45073676 Å) | Cite: | Mutation of an atypical oxirane oxyanion hole improves regioselectivity of the alpha / beta-fold epoxide hydrolase Alp1U. J.Biol.Chem., 295, 2020
|
|
8K8H
| |
7SLS
| HIV Reverse Transcriptase with compound Pyr02 | Descriptor: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | Authors: | Klein, D.J, Zebisch, M, Gu, M. | Deposit date: | 2021-10-24 | Release date: | 2022-11-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.078 Å) | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1. Sci Transl Med, 15, 2023
|
|