7B45
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b45 by Molmil](/molmil-images/mine/7b45) | Notum complex with ARUK3003934 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, ... | Authors: | Fish, P, Jones, E.Y. | Deposit date: | 2020-12-02 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
|
|
7B50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b50 by Molmil](/molmil-images/mine/7b50) | Notum complex with ARUK3003778 | Descriptor: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Jones, E.Y, Fish, P. | Deposit date: | 2020-12-03 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
|
|
8X73
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8x73 by Molmil](/molmil-images/mine/8x73) | Crystal structure of Peroxiredoxin I in complex with compound 19-069 | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2023-11-22 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors. J.Med.Chem., 67, 2024
|
|
8OOV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8oov by Molmil](/molmil-images/mine/8oov) | human NME-1 in complex with CoA | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE, Nucleoside diphosphate kinase A | Authors: | Gouge, J, Hristov, H.D. | Deposit date: | 2023-04-06 | Release date: | 2023-06-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A Unique Mode of Coenzyme A Binding to the Nucleotide Binding Pocket of Human Metastasis Suppressor NME1. Int J Mol Sci, 24, 2023
|
|
8X71
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8x71 by Molmil](/molmil-images/mine/8x71) | Crystal structure of Peroxiredoxin I in complex with compound 19-064 | Descriptor: | Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2023-11-22 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors. J.Med.Chem., 67, 2024
|
|
2OJU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oju by Molmil](/molmil-images/mine/2oju) | X-ray structure of complex of human cyclophilin J with cyclosporin A | Descriptor: | CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE-LIKE 3 | Authors: | Xia, Z, Huang, L. | Deposit date: | 2007-01-14 | Release date: | 2008-01-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting Cyclophilin J, a Novel Peptidyl-Prolyl Isomerase, Can Induce Cellular G1/S Arrest and Repress the Growth of Hepatocellular Carcinoma To be Published
|
|
7BJ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bj6 by Molmil](/molmil-images/mine/7bj6) | Inhibitor of MDM2-p53 Interaction | Descriptor: | (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Williams, P.A. | Deposit date: | 2021-01-14 | Release date: | 2021-04-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7BIT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bit by Molmil](/molmil-images/mine/7bit) | Inhibitor of MDM2-p53 Interaction | Descriptor: | (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Williams, P.A. | Deposit date: | 2021-01-13 | Release date: | 2021-04-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7BIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7biv by Molmil](/molmil-images/mine/7biv) | Inhibitor of MDM2-p53 Interaction | Descriptor: | 1,2-ETHANEDIOL, 6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Williams, P.A. | Deposit date: | 2021-01-13 | Release date: | 2021-04-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7BIR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bir by Molmil](/molmil-images/mine/7bir) | Inhibitor of MDM2-p53 Interaction | Descriptor: | 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Williams, P.A. | Deposit date: | 2021-01-13 | Release date: | 2021-04-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7BJ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bj0 by Molmil](/molmil-images/mine/7bj0) | Inhibitor of MDM2-p53 Interaction | Descriptor: | (3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one, E3 ubiquitin-protein ligase Mdm2 | Authors: | Williams, P.A. | Deposit date: | 2021-01-13 | Release date: | 2021-04-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7BMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bmg by Molmil](/molmil-images/mine/7bmg) | Inhibitor of MDM2-p53 Interaction | Descriptor: | (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase Mdm2 | Authors: | Williams, P.A. | Deposit date: | 2021-01-20 | Release date: | 2021-04-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
2OK3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ok3 by Molmil](/molmil-images/mine/2ok3) | X-ray structure of human cyclophilin J at 2.0 angstrom | Descriptor: | NICKEL (II) ION, Peptidyl-prolyl cis-trans isomerase-like 3 | Authors: | Xia, Z. | Deposit date: | 2007-01-15 | Release date: | 2008-01-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting Cyclophilin J, a novel peptidyl-prolyl isomerase, can induce cellular G1/S arrest and repress the growth of Hepatocellular carcinoma To be Published
|
|
3BXW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3bxw by Molmil](/molmil-images/mine/3bxw) | |
4JIK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jik by Molmil](/molmil-images/mine/4jik) | |
6A7A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6a7a by Molmil](/molmil-images/mine/6a7a) | AKR1C1 complexed with new inhibitor with novel scaffold | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
|
|
6A7B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6a7b by Molmil](/molmil-images/mine/6a7b) | AKR1C3 complexed with new inhibitor with novel scaffold | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | Deposit date: | 2018-07-02 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
|
|
6IUR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6iur by Molmil](/molmil-images/mine/6iur) | A phosphatase complex STRN3-PP2Aa | Descriptor: | PP2A scaffolding subunit, PROPANE, Striatin-3 | Authors: | Tang, Y, Zhou, Z.C. | Deposit date: | 2018-11-30 | Release date: | 2019-12-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.33 Å) | Cite: | Selective Inhibition of STRN3-Containing PP2A Phosphatase Restores Hippo Tumor-Suppressor Activity in Gastric Cancer. Cancer Cell, 38, 2020
|
|
3I84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i84 by Molmil](/molmil-images/mine/3i84) | |
3I85
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i85 by Molmil](/molmil-images/mine/3i85) | |
6UZ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uz3 by Molmil](/molmil-images/mine/6uz3) | Cardiac sodium channel | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Jiang, D, Shi, H, Tonggu, L, Lenaeus, M.J, Zheng, N, Catterall, W.A. | Deposit date: | 2019-11-14 | Release date: | 2020-01-01 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure of the Cardiac Sodium Channel. Cell, 180, 2020
|
|
6UZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uz0 by Molmil](/molmil-images/mine/6uz0) | Cardiac sodium channel with flecainide | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Jiang, D, Shi, H, Tonggu, L, Lenaeus, M.J, Zheng, N, Catterall, W.A. | Deposit date: | 2019-11-14 | Release date: | 2020-01-01 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Structure of the Cardiac Sodium Channel. Cell, 180, 2020
|
|
4GVJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gvj by Molmil](/molmil-images/mine/4gvj) | Tyk2 (JH1) in complex with adenosine di-phosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S. | Deposit date: | 2012-08-30 | Release date: | 2013-08-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
|
|
5YYL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5yyl by Molmil](/molmil-images/mine/5yyl) | Structure of Major Royal Jelly Protein 1 Oligomer | Descriptor: | (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Tian, W, Chen, Z. | Deposit date: | 2017-12-10 | Release date: | 2018-08-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Architecture of the native major royal jelly protein 1 oligomer. Nat Commun, 9, 2018
|
|
8ERA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8era by Molmil](/molmil-images/mine/8era) | RMC-5552 in complex with mTORC1 and FKBP12 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.86 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
|
|