8S2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8s2v by Molmil](/molmil-images/mine/8s2v) | |
2L0T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2l0t by Molmil](/molmil-images/mine/2l0t) | Solution structure of the complex of ubiquitin and the VHS domain of Stam2 | Descriptor: | Signal transducing adapter molecule 2, Ubiquitin | Authors: | Lange, A, Hoeller, D, Wienk, H, Marcillat, O, Lancelin, J, Walker, O. | Deposit date: | 2010-07-15 | Release date: | 2010-12-15 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | NMR reveals a different mode of binding of the Stam2 VHS domain to ubiquitin and diubiquitin. Biochemistry, 50, 2011
|
|
8S2W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8s2w by Molmil](/molmil-images/mine/8s2w) | |
8S2U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8s2u by Molmil](/molmil-images/mine/8s2u) | |
7R60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r60 by Molmil](/molmil-images/mine/7r60) | BTK in complex with 18A | Descriptor: | 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2021-06-22 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. Chemmedchem, 16, 2021
|
|
7R61
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r61 by Molmil](/molmil-images/mine/7r61) | BTK in complex with 25A | Descriptor: | 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2021-06-22 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. Chemmedchem, 16, 2021
|
|
6UOT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uot by Molmil](/molmil-images/mine/6uot) | |
5FBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fbo by Molmil](/molmil-images/mine/5fbo) | BTK-inhibitor co-structure | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2015-12-14 | Release date: | 2016-03-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.894 Å) | Cite: | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis. ACS Med Chem Lett, 7, 2016
|
|
5FBN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fbn by Molmil](/molmil-images/mine/5fbn) | BTK kinase domain with inhibitor 1 | Descriptor: | 1,2-ETHANEDIOL, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | Authors: | Raaijmakers, H.C.A, Vu-Pham, D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis. Acs Med.Chem.Lett., 7, 2016
|
|
7SGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sgy by Molmil](/molmil-images/mine/7sgy) | |
7AK0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ak0 by Molmil](/molmil-images/mine/7ak0) | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | Descriptor: | 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | Renatus, M. | Deposit date: | 2020-09-29 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.316 Å) | Cite: | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing. J.Med.Chem., 63, 2020
|
|
7AK1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ak1 by Molmil](/molmil-images/mine/7ak1) | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | Descriptor: | 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea, MAGNESIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | Renatus, M. | Deposit date: | 2020-09-29 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.507 Å) | Cite: | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing. J.Med.Chem., 63, 2020
|
|
3MME
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3mme by Molmil](/molmil-images/mine/3mme) | Structure and functional dissection of PG16, an antibody with broad and potent neutralization of HIV-1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PG16 HEAVY CHAIN FAB, ... | Authors: | Pancera, M, McLellan, J, Zhou, T, Zhu, J, Kwong, P. | Deposit date: | 2010-04-19 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.97 Å) | Cite: | Crystal structure of PG16 and chimeric dissection with somatically related PG9: structure-function analysis of two quaternary-specific antibodies that effectively neutralize HIV-1. J.Virol., 84, 2010
|
|
6UOV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uov by Molmil](/molmil-images/mine/6uov) | |
6VHG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vhg by Molmil](/molmil-images/mine/6vhg) | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | Descriptor: | 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ... | Authors: | Lee, C.C, Spraggon, G. | Deposit date: | 2020-01-09 | Release date: | 2020-02-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma. Acs Med.Chem.Lett., 11, 2020
|
|
8T5G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t5g by Molmil](/molmil-images/mine/8t5g) | SOS2 co-crystal structure with fragment bound (compound 12) | Descriptor: | DIMETHYL SULFOXIDE, SULFATE ION, Son of sevenless homolog 2, ... | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | Deposit date: | 2023-06-13 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
|
|
8T5M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t5m by Molmil](/molmil-images/mine/8t5m) | SOS2 crystal structure with fragment bound (compound 14) | Descriptor: | 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ... | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | Deposit date: | 2023-06-14 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
|
|
8T5R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t5r by Molmil](/molmil-images/mine/8t5r) | SOS2 crystal structure with fragment bound (compound 13) | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | Deposit date: | 2023-06-14 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
|
|
3EWH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ewh by Molmil](/molmil-images/mine/3ewh) | Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor | Descriptor: | 1,2-ETHANEDIOL, N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine, vascular endothelial growth factor receptor 2 | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | Deposit date: | 2008-10-15 | Release date: | 2009-08-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase. Bioorg.Med.Chem.Lett., 19, 2009
|
|
6YN8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yn8 by Molmil](/molmil-images/mine/6yn8) | Human MALT1(334-719) in complex with a tetrazole containing compound | Descriptor: | 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | Renatus, M. | Deposit date: | 2020-04-11 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.052 Å) | Cite: | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity Advanced Therapeutics, 3, 2020
|
|
7OB6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ob6 by Molmil](/molmil-images/mine/7ob6) | |
7OB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ob7 by Molmil](/molmil-images/mine/7ob7) | |
7QDT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qdt by Molmil](/molmil-images/mine/7qdt) | Crystal structure of a mutant (P393GX) Thyroid Receptor Alpha ligand binding domain designed to model dominant negative human mutations. | Descriptor: | 3,5,3'TRIIODOTHYRONINE, Isoform Alpha-1 of Thyroid hormone receptor alpha | Authors: | Romartinez-Alonso, B, Fairall, L, Agostini, M, Chatterjee, K, Schwabe, J. | Deposit date: | 2021-11-30 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-Guided Approach to Relieving Transcriptional Repression in Resistance to Thyroid Hormone alpha. Mol.Cell.Biol., 42, 2022
|
|
4J5G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j5g by Molmil](/molmil-images/mine/4j5g) | |
7P3S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7p3s by Molmil](/molmil-images/mine/7p3s) | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12 | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | Authors: | Shaik, T.B, Romier, C. | Deposit date: | 2021-07-08 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.546 Å) | Cite: | Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis. Eur.J.Med.Chem., 225, 2021
|
|