6B4W
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![BU of 6b4w by Molmil](/molmil-images/mine/6b4w) | TTK in Complex with Inhibitor | Descriptor: | 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide, CACODYLATE ION, Dual specificity protein kinase TTK | Authors: | Delker, S, Chamberlain, P.P. | Deposit date: | 2017-09-27 | Release date: | 2017-10-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The Discovery of a Dual TTK Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor for the Treatment of Triple Negative Breast Cancer Initiated from a Phenotypic Screen. J. Med. Chem., 60, 2017
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7TDY
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![BU of 7tdy by Molmil](/molmil-images/mine/7tdy) | The ubiquitin-associated domain of human thirty-eight negative kinase 1, flexibly fused to the 1TEL crystallization chaperone via a 2-glycine linker and crystallized at low protein concentration | Descriptor: | FORMIC ACID, Transcription factor ETV6,Non-receptor tyrosine-protein kinase TNK1 | Authors: | Nawarathnage, S, Bunn, D.R, Stewart, C, Doukev, T, Moody, J.D. | Deposit date: | 2022-01-03 | Release date: | 2023-01-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Fusion crystallization reveals the behavior of both the 1TEL crystallization chaperone and the TNK1 UBA domain. Structure, 31, 2023
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7TCY
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![BU of 7tcy by Molmil](/molmil-images/mine/7tcy) | The ubiquitin-associated domain of human thirty-eight negative kinase I | Descriptor: | CHLORIDE ION, FORMIC ACID, MAGNESIUM ION, ... | Authors: | Nawarathnage, S, Bunn, R.D, Stewart, C, Doukov, T, Moody, J.D. | Deposit date: | 2021-12-29 | Release date: | 2023-01-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Fusion crystallization reveals the behavior of both the 1TEL crystallization chaperone and the TNK1 UBA domain. Structure, 31, 2023
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6MHD
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![BU of 6mhd by Molmil](/molmil-images/mine/6mhd) | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETONE, Glutathione S-transferase omega-1, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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4LOH
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![BU of 4loh by Molmil](/molmil-images/mine/4loh) | Crystal structure of hSTING(H232) in complex with c[G(2',5')pA(3',5')p] | Descriptor: | Stimulator of interferon genes protein, cGAMP | Authors: | Gao, P, Patel, D.J. | Deposit date: | 2013-07-12 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA. Cell(Cambridge,Mass.), 154, 2013
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4LOJ
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![BU of 4loj by Molmil](/molmil-images/mine/4loj) | Crystal structure of mSting in complex with c[G(2',5')pA(3',5')p] | Descriptor: | Stimulator of interferon genes protein, cGAMP | Authors: | Gao, P, Patel, D.J. | Deposit date: | 2013-07-12 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA. Cell(Cambridge,Mass.), 154, 2013
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6TF7
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![BU of 6tf7 by Molmil](/molmil-images/mine/6tf7) | Human galectin-3c in complex with a galactose derivative | Descriptor: | 4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide, CHLORIDE ION, Galectin-3, ... | Authors: | Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T. | Deposit date: | 2019-11-13 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3. Molecules, 24, 2019
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6MHC
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![BU of 6mhc by Molmil](/molmil-images/mine/6mhc) | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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4LOL
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![BU of 4lol by Molmil](/molmil-images/mine/4lol) | Crystal structure of mSting in complex with DMXAA | Descriptor: | (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid, Stimulator of interferon genes protein | Authors: | Gao, P, Patel, D.J. | Deposit date: | 2013-07-12 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA. Cell(Cambridge,Mass.), 154, 2013
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2N2J
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![BU of 2n2j by Molmil](/molmil-images/mine/2n2j) | |
6TF6
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![BU of 6tf6 by Molmil](/molmil-images/mine/6tf6) | Human galectin-3c in complex with a galactose derivative | Descriptor: | CHLORIDE ION, Galectin-3, ~{N}-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide | Authors: | Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T. | Deposit date: | 2019-11-13 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3. Molecules, 24, 2019
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7XKY
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![BU of 7xky by Molmil](/molmil-images/mine/7xky) | |
5N7W
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![BU of 5n7w by Molmil](/molmil-images/mine/5n7w) | Computationally designed functional antibody | Descriptor: | Antibody Fragment Heavy Chain, Antibody Fragment Light Chain, Interleukin-17A | Authors: | Hargreaves, D, Breed, J. | Deposit date: | 2017-02-21 | Release date: | 2018-11-14 | Last modified: | 2018-12-05 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Computational Design of Epitope-Specific Functional Antibodies. Cell Rep, 25, 2018
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6NMK
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![BU of 6nmk by Molmil](/molmil-images/mine/6nmk) | |
6NMM
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![BU of 6nmm by Molmil](/molmil-images/mine/6nmm) | |
4NW6
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![BU of 4nw6 by Molmil](/molmil-images/mine/4nw6) | |
6U7J
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![BU of 6u7j by Molmil](/molmil-images/mine/6u7j) | Uncultured Clostridium sp. Beta-glucuronidase | Descriptor: | Beta-glucuronidase, CALCIUM ION | Authors: | Ervin, S.M, Redinbo, M.R. | Deposit date: | 2019-09-03 | Release date: | 2019-10-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Gut microbial beta-glucuronidases reactivate estrogens as components of the estrobolome that reactivate estrogens. J.Biol.Chem., 294, 2019
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6NML
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6C0S
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![BU of 6c0s by Molmil](/molmil-images/mine/6c0s) | |
6N6O
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![BU of 6n6o by Molmil](/molmil-images/mine/6n6o) | Crystal structure of the human TTK in complex with an inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide, Dual specificity protein kinase TTK, ... | Authors: | Fenalti, G. | Deposit date: | 2018-11-26 | Release date: | 2019-05-15 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy. J.Med.Chem., 62, 2019
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1CZF
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![BU of 1czf by Molmil](/molmil-images/mine/1czf) | ENDO-POLYGALACTURONASE II FROM ASPERGILLUS NIGER | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, POLYGALACTURONASE II, ZINC ION | Authors: | van Santen, Y, Kalk, K.H, Dijkstra, B.W. | Deposit date: | 1999-09-02 | Release date: | 1999-10-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | 1.68-A crystal structure of endopolygalacturonase II from Aspergillus niger and identification of active site residues by site-directed mutagenesis. J.Biol.Chem., 274, 1999
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4NW5
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6ODH
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![BU of 6odh by Molmil](/molmil-images/mine/6odh) | BH3 domain swapped dimer of a BAK fragment | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bcl-2 homologous antagonist/killer, DI(HYDROXYETHYL)ETHER, ... | Authors: | Liu, L.-K. | Deposit date: | 2019-03-26 | Release date: | 2020-10-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A BAK fragment that binds mitochondrial lipids and releases cytochrome c To Be Published
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4OC6
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![BU of 4oc6 by Molmil](/molmil-images/mine/4oc6) | Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide, Cathepsin D heavy chain, ... | Authors: | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | Deposit date: | 2014-01-08 | Release date: | 2014-08-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structure-based optimization of non-peptidic Cathepsin D inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4FE1
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![BU of 4fe1 by Molmil](/molmil-images/mine/4fe1) | Improving the Accuracy of Macromolecular Structure Refinement at 7 A Resolution | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | Authors: | Fromme, R, Adams, P.D, Fromme, P, Levitt, M, Schroeder, G.F, Brunger, A.T. | Deposit date: | 2012-05-29 | Release date: | 2012-08-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (4.9228 Å) | Cite: | Improving the accuracy of macromolecular structure refinement at 7 A resolution. Structure, 20, 2012
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