8TU5
| Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 | Descriptor: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M. | Deposit date: | 2023-08-15 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 67, 2024
|
|
5MSE
| GFP nuclear transport receptor mimic 3B8 | Descriptor: | Green fluorescent protein, IMIDAZOLE, SODIUM ION | Authors: | Huyton, T, Gorlich, D. | Deposit date: | 2017-01-04 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Surface Properties Determining Passage Rates of Proteins through Nuclear Pores. Cell, 174, 2018
|
|
5YCX
| |
8TU3
| Bruton's tyrosine kinase in complex with covalent inhibitor compound 10 | Descriptor: | 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M. | Deposit date: | 2023-08-15 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 67, 2024
|
|
8TU4
| Bruton's tyrosine kinase in complex with covalent inhibitor compound 25 | Descriptor: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M. | Deposit date: | 2023-08-15 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 67, 2024
|
|
8VQ2
| HSV1 polymerase ternary complex with dsDNA and compound 44 | Descriptor: | 2-(4-bromophenyl)-N-(3-methoxy-4-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}phenyl)acetamide, DNA (5'-D(P*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*TP*AP*C)-3'), DNA (5'-D(P*TP*GP*GP*TP*AP*GP*GP*GP*GP*AP*AP*GP*GP*AP*T)-3'), ... | Authors: | Hayes, R.P, Heo, M.R, Plotkin, M. | Deposit date: | 2024-01-17 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (3.829 Å) | Cite: | Discovery of Broad-Spectrum Herpes Antiviral Oxazolidinone Amide Derivatives and Their Structure-Activity Relationships. Acs Med.Chem.Lett., 15, 2024
|
|
5YCS
| |
5YCR
| |
5YCV
| |
8ITX
| Crystal structure of human Galectin-3 in complex with small molecule inhibitor | Descriptor: | 2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ... | Authors: | Jinal, S, Ghosh, K. | Deposit date: | 2023-03-23 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis To Be Published
|
|
8ITZ
| Crystal structure of human Galectin-3 in complex with small molecule inhibitor | Descriptor: | 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ... | Authors: | Jinal, S, Amit, K, Ghosh, K. | Deposit date: | 2023-03-23 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis To Be Published
|
|
8IU1
| Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | Descriptor: | 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, Galectin-3, MAGNESIUM ION | Authors: | Jinal, S, Amit, K, Ghosh, K. | Deposit date: | 2023-03-23 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis To Be Published
|
|
1CUR
| REDUCED RUSTICYANIN, NMR | Descriptor: | COPPER (II) ION, CU(I) RUSTICYANIN | Authors: | Botuyan, M.V, Dyson, H.J. | Deposit date: | 1996-04-19 | Release date: | 1996-11-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | NMR solution structure of Cu(I) rusticyanin from Thiobacillus ferrooxidans: structural basis for the extreme acid stability and redox potential. J.Mol.Biol., 263, 1996
|
|
6H3P
| |
6HDW
| Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in the postadenylation state in complex with 2-HIB-AMP | Descriptor: | 2-hydroxyisobutyryl-CoA synthetase, SULFATE ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate | Authors: | Zahn, M, Rohwerder, T, Strater, N. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle. J.Mol.Biol., 431, 2019
|
|
6HDY
| Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in the postadenylation state in complex with S3-HB-AMP | Descriptor: | (3S)-3-HYDROXYBUTANOIC ACID, 2-hydroxyisobutyryl-CoA synthetase, SULFATE ION, ... | Authors: | Zahn, M, Rohwerder, T, Strater, N. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle. J.Mol.Biol., 431, 2019
|
|
6HDX
| Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in the postadenylation state in complex with R3-HIB-AMP | Descriptor: | (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID, 2-hydroxyisobutyryl-CoA synthetase, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{R})-2-methyl-3-oxidanyl-propanoate | Authors: | Zahn, M, Rohwerder, T, Strater, N. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle. J.Mol.Biol., 431, 2019
|
|
6RK0
| Structure of the Flavocytochrome Anf3 from Azotobacter vinelandii | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Murray, J.W, Varghese, F, Kabasakal, B. | Deposit date: | 2019-04-29 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | A low-potential terminal oxidase associated with the iron-only nitrogenase from the nitrogen-fixing bacteriumAzotobacter vinelandii. J.Biol.Chem., 294, 2019
|
|
6HJW
| |
6HE2
| Crystal structure of an open conformation of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA | Descriptor: | 2-hydroxyisobutyryl-CoA synthetase, ADENOSINE MONOPHOSPHATE, COENZYME A, ... | Authors: | Zahn, M, Rohwerder, T, Strater, N. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle. J.Mol.Biol., 431, 2019
|
|
6HE0
| Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA in the thioesterfication state | Descriptor: | 2-hydroxyisobutyryl-CoA synthetase, ADENOSINE MONOPHOSPHATE, COENZYME A, ... | Authors: | Zahn, M, Rohwerder, T, Strater, N. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle. J.Mol.Biol., 431, 2019
|
|
6T3J
| Dual Epitope Targeting by Anti-DR5 Antibodies | Descriptor: | IgG1-hDR5-01-Heavy Chain, IgG1-hDR5-01-Light Chain, IgG1-hDR5-05-Heavy Chain, ... | Authors: | Tauchert, M.J, Augustin, M, Krapp, S, Overdijk, M.B, Breij, E.C.W, Hibbert, R.G. | Deposit date: | 2019-10-11 | Release date: | 2020-09-16 | Last modified: | 2020-10-14 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Dual Epitope Targeting and Enhanced Hexamerization by DR5 Antibodies as a Novel Approach to Induce Potent Antitumor Activity Through DR5 Agonism. Mol.Cancer Ther., 19, 2020
|
|
5FU3
| The complexity of the Ruminococcus flavefaciens cellulosome reflects an expansion in glycan recognition | Descriptor: | CBM74-RFGH5, SODIUM ION, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Basle, A, Luis, A.S, Venditto, I, Gilbert, H.J. | Deposit date: | 2016-01-20 | Release date: | 2016-06-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Complexity of the Ruminococcus Flavefaciens Cellulosome Reflects an Expansion in Glycan Recognition. Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5AOT
| Very high resolution structure of a novel carbohydrate binding module from Ruminococcus flavefaciens FD-1 endoglucanase Cel5A | Descriptor: | CACODYLATE ION, Carbohydrate binding module, GLYCEROL | Authors: | Pires, A.J, Ribeiro, T, Thompson, A, Venditto, I, Fernandes, V.O, Bule, P, Santos, H, Alves, V.D, Pires, V, Ferreira, L.M.A, Fontes, C.M.G.A, Najmudin, S. | Deposit date: | 2015-09-11 | Release date: | 2016-06-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Complexity of the Ruminococcus flavefaciens cellulosome reflects an expansion in glycan recognition. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
|
|
5FU2
| The complexity of the Ruminococcus flavefaciens cellulosome reflects an expansion in glycan recognition | Descriptor: | CALCIUM ION, CBM74-RFGH5, SODIUM ION, ... | Authors: | Basle, A, Luis, A.S, Venditto, I, Gilbert, H.J. | Deposit date: | 2016-01-20 | Release date: | 2016-06-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Complexity of the Ruminococcus Flavefaciens Cellulosome Reflects an Expansion in Glycan Recognition. Proc.Natl.Acad.Sci.USA, 113, 2016
|
|