8GEN
| E. eligens beta-glucuronidase bound to UNC10201652-glucuronide | Descriptor: | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline, Beta-glucuronidase | Authors: | Simpson, J.B, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
|
|
8GEQ
| E. eligens beta-glucuronidase bound to ceritinib-glucuronide | Descriptor: | 4-amino-5-chloro-2-{4-(1-beta-D-glucopyranuronosylpiperidin-4-yl)-5-methyl-2-[(propan-2-yl)oxy]anilino}pyrimidine, Beta-glucuronidase | Authors: | Simpson, J.B, Kowalewski, M.K, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
|
|
8GES
| R. hominis 2 beta-glucuronidase bound to UNC10201652-glucuronide | Descriptor: | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | Authors: | Simpson, J.B, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
|
|
5X57
| Structure of GAR domain of ACF7 | Descriptor: | Microtubule-actin cross-linking factor 1, isoforms 1/2/3/5, NICKEL (II) ION | Authors: | Yang, F, Wang, T, Zhang, Y, Wu, X.Y. | Deposit date: | 2017-02-15 | Release date: | 2017-07-05 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | ACF7 regulates inflammatory colitis and intestinal wound response by orchestrating tight junction dynamics. Nat Commun, 8, 2017
|
|
3KWQ
| |
3KXB
| |
1NMA
| N9 NEURAMINIDASE COMPLEXES WITH ANTIBODIES NC41 AND NC10: EMPIRICAL FREE-ENERGY CALCULATIONS CAPTURE SPECIFICITY TRENDS OBSERVED WITH MUTANT BINDING DATA | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB NC10, N9 NEURAMINIDASE, ... | Authors: | Tulip, W.R, Varghese, J.N, Colman, P.M. | Deposit date: | 1994-05-06 | Release date: | 1995-09-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | N9 neuraminidase complexes with antibodies NC41 and NC10: empirical free energy calculations capture specificity trends observed with mutant binding data. Biochemistry, 33, 1994
|
|
7P58
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.886 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7P5E
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.874 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7P5P
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7P5I
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7P5K
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7P5F
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7P5N
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
6BFA
| Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553 | Descriptor: | 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | Authors: | Merritt, E.A. | Deposit date: | 2017-10-26 | Release date: | 2017-12-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis. J. Med. Chem., 59, 2016
|
|
6XKA
| |
2QVN
| |
4JBV
| |
5FU4
| The complexity of the Ruminococcus flavefaciens cellulosome reflects an expansion in glycan recognition | Descriptor: | CBM74-RFGH5, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | 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 (2 Å) | Cite: | Complexity of the Ruminococcus flavefaciens cellulosome reflects an expansion in glycan recognition. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
|
|
8AMS
| Complex of human TRIM2 RING domain, UBCH5C, and Ubiquitin | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, GLYCEROL, Polyubiquitin-C, ... | Authors: | Perez-Borrajero, C, Kotova, I, Murciano, B, Hennig, J. | Deposit date: | 2022-08-04 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and biophysical studies of TRIM2 and TRIM3 To Be Published
|
|
8E72
| Treponema lecithinolyticum beta-glucuronidase in complex with a ciprofloxacin-glucuronide conjugate | Descriptor: | 3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline, Glycosyl hydrolase family 2, TIM barrel domain protein, ... | Authors: | Lietzan, A.D, Redinbo, M.R. | Deposit date: | 2022-08-23 | Release date: | 2023-06-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Microbial beta-glucuronidases drive human periodontal disease etiology. Sci Adv, 9, 2023
|
|
8FZC
| |
8DAF
| Human SF-1 LBD bound to synthetic agonist 6N-10CA and bacterial phospholipid | Descriptor: | 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name), DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE, Nuclear receptor coactivator 2, ... | Authors: | D'Agostino, E.H, Cato, M.L, Ortlund, E.A. | Deposit date: | 2022-06-13 | Release date: | 2023-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Comparison of activity, structure, and dynamics of SF-1 and LRH-1 complexed with small molecule modulators. J.Biol.Chem., 299, 2023
|
|
8D9N
| CryoEM structures of bAE1 captured in multiple states. | Descriptor: | Anion exchange protein | Authors: | Zhekova, H.R, Wang, W.G, Jiang, J.S, Tsirulnikov, K, Muhammad-Khan, G.H, Azimov, R, Abuladze, N, Kao, L, Newman, D, Noskov, S.Y, Tieleman, P, Zhou, Z.H, Pushkin, A, Kurtz, I. | Deposit date: | 2022-06-10 | Release date: | 2023-01-25 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | CryoEM structures of anion exchanger 1 capture multiple states of inward- and outward-facing conformations. Commun Biol, 5, 2022
|
|
3LC0
| |