6E0R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e0r by Molmil](/molmil-images/mine/6e0r) | hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine | Authors: | Lane, W, Saikatendu, K. | Deposit date: | 2018-07-06 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors. J.Med.Chem., 62, 2019
|
|
6EDL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6edl by Molmil](/molmil-images/mine/6edl) | hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine | Authors: | Lane, W, Saikatendu, K. | Deposit date: | 2018-08-09 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.799 Å) | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors. J.Med.Chem., 62, 2019
|
|
6M9L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m9l by Molmil](/molmil-images/mine/6m9l) | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 | Descriptor: | 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Mitogen-activated protein kinase 14 | Authors: | Lane, W, Okada, K. | Deposit date: | 2018-08-23 | Release date: | 2019-04-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1. Chemmedchem, 14, 2019
|
|
6OHD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ohd by Molmil](/molmil-images/mine/6ohd) | P38 in complex with T-3220137 | Descriptor: | 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide, Mitogen-activated protein kinase 14 | Authors: | Lane, W, Saikatendu, K. | Deposit date: | 2019-04-05 | Release date: | 2019-11-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]Pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 2. Chemmedchem, 14, 2019
|
|
7N3L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n3l by Molmil](/molmil-images/mine/7n3l) | Co-complex CYP46A1 with 0420 (compound 6) | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-06-01 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
|
|
7N3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n3m by Molmil](/molmil-images/mine/7n3m) | Co-complex CYP46A1 with 0431 (compound 17) | Descriptor: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-06-01 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
|
|
7N6F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n6f by Molmil](/molmil-images/mine/7n6f) | Co-complex CYP46A1 with compound 3f | Descriptor: | (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ... | Authors: | Lane, W, Gay, S.C. | Deposit date: | 2021-06-08 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H) Eur.J.Med.Chem., 240, 2022
|
|
7K41
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k41 by Molmil](/molmil-images/mine/7k41) | Bacterial O-GlcNAcase (OGA) with compound | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | Authors: | Lane, W, Tjhen, R, Snell, G, Sang, B. | Deposit date: | 2020-09-14 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization. J.Med.Chem., 64, 2021
|
|
6M95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m95 by Molmil](/molmil-images/mine/6m95) | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1 | Descriptor: | (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone, Mitogen-activated protein kinase 14 | Authors: | Lane, W, Okada, K. | Deposit date: | 2018-08-22 | Release date: | 2019-04-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1. Chemmedchem, 14, 2019
|
|
7LS3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ls3 by Molmil](/molmil-images/mine/7ls3) | Co-complex CYP46A1 with 8114 (3f) | Descriptor: | (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-17 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
|
|
7LRL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lrl by Molmil](/molmil-images/mine/7lrl) | Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-16 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
|
|
7LS4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ls4 by Molmil](/molmil-images/mine/7ls4) | Co-complex CYP46A1 with 9129 (1b) | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-17 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
|
|
6EBW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ebw by Molmil](/molmil-images/mine/6ebw) | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | Descriptor: | ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | Authors: | Lane, W, Saikatendu, K. | Deposit date: | 2018-08-07 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.455 Å) | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors. J.Med.Chem., 62, 2019
|
|
4PHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4phu by Molmil](/molmil-images/mine/4phu) | Crystal structure of Human GPR40 bound to allosteric agonist TAK-875 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DIMETHYL SULFOXIDE, Free fatty acid receptor 1,Lysozyme, ... | Authors: | Srivastava, A, Yano, J.K, Hirozane, Y, Kefala, G, Snell, G, Lane, W, Gruswitz, F, Ivetac, A, Aertgeerts, K, Nguyen, J, Jennings, A, Okada, K. | Deposit date: | 2014-05-07 | Release date: | 2014-07-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.332 Å) | Cite: | High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875. Nature, 513, 2014
|
|
5W4B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5w4b by Molmil](/molmil-images/mine/5w4b) | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, Adenosylhomocysteinase, ... | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | Deposit date: | 2017-06-09 | Release date: | 2017-06-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry. Biochem. Biophys. Res. Commun., 491, 2017
|
|
1ZGW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zgw by Molmil](/molmil-images/mine/1zgw) | NMR structure of E. Coli Ada protein in complex with DNA | Descriptor: | 5'-D(*GP*CP*AP*AP*AP*TP*TP*AP*AP*AP*GP*CP*GP*CP*AP*AP*GP*A)-3', 5'-D(*TP*CP*TP*TP*GP*CP*GP*CP*TP*TP*TP*AP*AP*TP*TP*TP*GP*C)-3', Ada polyprotein, ... | Authors: | He, C, Hus, J.C, Sun, L.J, Zhou, P, Norman, D.P, Doetsch, V, Wei, H, Gross, J.D, Lane, W.S, Wagner, G, Verdine, G.L. | Deposit date: | 2005-04-22 | Release date: | 2005-10-18 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | A Methylation-Dependent Electrostatic Switch Controls DNA Repair and Transcriptional Activation by E. coli Ada. Mol.Cell, 20, 2005
|
|
1U8B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1u8b by Molmil](/molmil-images/mine/1u8b) | Crystal structure of the methylated N-ADA/DNA complex | Descriptor: | 5'-D(*AP*AP*TP*CP*TP*TP*GP*CP*GP*CP*TP*TP*T)-3', 5'-D(*TP*AP*AP*AP*TP*T)-3', 5'-D(P*AP*AP*AP*GP*CP*GP*CP*AP*AP*GP*AP*T)-3', ... | Authors: | He, C, Hus, J.-C, Sun, L.J, Zhou, P, Norman, D.P.G, Dotsch, V, Gross, J.D, Lane, W.S, Wagner, G, Verdine, G.L. | Deposit date: | 2004-08-05 | Release date: | 2005-10-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A methylation-dependent electrostatic switch controls DNA repair and transcriptional activation by E. coli ada. Mol.Cell, 20, 2005
|
|
6XOG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xog by Molmil](/molmil-images/mine/6xog) | Structure of SUMO1-ML786519 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
|
|
6XOH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xoh by Molmil](/molmil-images/mine/6xoh) | Structure of SUMO1-ML00789344 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.226 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
|
|
6XOI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xoi by Molmil](/molmil-images/mine/6xoi) | Structure of SUMO1-ML00752641 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
|
|
7T4J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t4j by Molmil](/molmil-images/mine/7t4j) | Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788 | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ... | Authors: | Skene, R.J, Lane, W, Hu, Y. | Deposit date: | 2021-12-10 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer. Bioorg.Med.Chem.Lett., 80, 2022
|
|
7T4I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t4i by Molmil](/molmil-images/mine/7t4i) | Crystal Structure of wild type EGFR in complex with TAK-788 | Descriptor: | Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Skene, R.J, Lane, W. | Deposit date: | 2021-12-10 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer. Bioorg.Med.Chem.Lett., 80, 2022
|
|
8GMN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gmn by Molmil](/molmil-images/mine/8gmn) | Crystal structure of human C1s in complex with inhibitor | Descriptor: | Complement C1s subcomponent, SULFATE ION, [4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone | Authors: | Dougan, D.R, Lane, W. | Deposit date: | 2023-03-26 | Release date: | 2023-05-17 | Last modified: | 2023-05-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a Novel Series of Potent, Selective, Orally Available, and Brain-Penetrable C1s Inhibitors for Modulation of the Complement Pathway. J.Med.Chem., 66, 2023
|
|
5X4N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5x4n by Molmil](/molmil-images/mine/5x4n) | Crystal structure of the BCL6 BTB domain in complex with Compound 4 | Descriptor: | 1,2-ETHANEDIOL, 5-chloro-N4-phenylpyrimidine-2,4-diamine, B-cell lymphoma 6 protein | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2017-02-13 | Release date: | 2017-05-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach J. Med. Chem., 60, 2017
|
|
5X4P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5x4p by Molmil](/molmil-images/mine/5x4p) | Crystal structure of the BCL6 BTB domain in complex with Compound 6 | Descriptor: | 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2017-02-13 | Release date: | 2017-05-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach J. Med. Chem., 60, 2017
|
|