7Q58
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q58 by Molmil](/molmil-images/mine/7q58) | Crystal structure of the SAKe6BR designer protein | Descriptor: | SAKe6BR | Authors: | Wouters, S.M.L, Noguchi, H, Velupla, G, Clarke, D.E, Voet, A.R.D, De Feyter, S. | Deposit date: | 2021-11-03 | Release date: | 2023-02-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies To be published
|
|
4DK7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dk7 by Molmil](/molmil-images/mine/4dk7) | Crystal structure of LXR ligand binding domain in complex with full agonist 1 | Descriptor: | ACETATE ION, CALCIUM ION, N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide, ... | Authors: | Piper, D.E, Xu, H. | Deposit date: | 2012-02-03 | Release date: | 2012-03-21 | Last modified: | 2012-05-09 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of a new binding mode for a series of liver X receptor agonists. Bioorg.Med.Chem.Lett., 22, 2012
|
|
5SST
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sst by Molmil](/molmil-images/mine/5sst) | DHFR:NADP+:FOL complex at 270 K (crystal 2) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-07-03 | Release date: | 2023-08-23 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
6UVP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uvp by Molmil](/molmil-images/mine/6uvp) | BACE-1 in complex with compound #3 | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
|
|
5SSU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ssu by Molmil](/molmil-images/mine/5ssu) | DHFR:NADP+:FOL complex at 270 K (crystal 3) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-07-03 | Release date: | 2023-08-23 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
5SSS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sss by Molmil](/molmil-images/mine/5sss) | DHFR:NADP+:FOL complex at 270 K (crystal 1) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-07-03 | Release date: | 2023-08-23 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
5SSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ssw by Molmil](/molmil-images/mine/5ssw) | DHFR:NADP+:FOL complex at 270 K (multi-crystal) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-07-03 | Release date: | 2023-08-23 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
5SSV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ssv by Molmil](/molmil-images/mine/5ssv) | DHFR:NADP+:FOL complex at 270 K (crystal 4) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-07-03 | Release date: | 2023-08-23 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
6UVY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uvy by Molmil](/molmil-images/mine/6uvy) | BACE-1 in complex with compound #18 | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
|
|
6V5N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v5n by Molmil](/molmil-images/mine/6v5n) | EGFR(T790M/V948R) in complex with LN2084 | Descriptor: | 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-04 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6UVV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uvv by Molmil](/molmil-images/mine/6uvv) | BACE-1 in complex with compound #17 | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
|
|
4DZU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dzu by Molmil](/molmil-images/mine/4dzu) | Complex of 3-alpha bound to gp41-5 | Descriptor: | 3-alpha, GLYCEROL, gp41-5 | Authors: | Johnson, L.M, Mortenson, D.E, Yun, H.G, Horne, W.S, Ketas, T.J, Lu, M, Moore, J.P, Gellman, S.H. | Deposit date: | 2012-03-01 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Enhancement of alpha-helix mimicry by an alpha / beta-peptide foldamer via incorporation of a dense ionic side-chain array. J.Am.Chem.Soc., 134, 2012
|
|
4DZV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dzv by Molmil](/molmil-images/mine/4dzv) | Complex of 4-alpha/beta bound to gp41-5 | Descriptor: | 4-alpha/beta, GLYCEROL, gp41-5 | Authors: | Johnson, L.M, Mortenson, D.E, Yun, H.G, Horne, W.S, Ketas, T.J, Lu, M, Moore, J.P, Gellman, S.H. | Deposit date: | 2012-03-01 | Release date: | 2012-05-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Enhancement of alpha-helix mimicry by an alpha / beta-peptide foldamer via incorporation of a dense ionic side-chain array. J.Am.Chem.Soc., 134, 2012
|
|
6V6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v6o by Molmil](/molmil-images/mine/6v6o) | EGFR(T790M/V948R) in complex with LN2380 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-05 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
5U7A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u7a by Molmil](/molmil-images/mine/5u7a) | Crystal structure of a complex formed between MerB and Dimethyltin | Descriptor: | Alkylmercury lyase, BROMIDE ION, Dimethyltin dibromide, ... | Authors: | Wahba, H.M, Stevenson, M, Mansour, A, Sygusch, J, Wilcox, D.E, Omichinski, J.G. | Deposit date: | 2016-12-12 | Release date: | 2017-01-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.532 Å) | Cite: | Structural and Biochemical Characterization of Organotin and Organolead Compounds Binding to the Organomercurial Lyase MerB Provide New Insights into Its Mechanism of Carbon-Metal Bond Cleavage. J. Am. Chem. Soc., 139, 2017
|
|
5U6I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u6i by Molmil](/molmil-images/mine/5u6i) | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | Deposit date: | 2016-12-08 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity. J. Med. Chem., 60, 2017
|
|
6VHP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vhp by Molmil](/molmil-images/mine/6vhp) | Wild type EGFR in complex with LN2899 | Descriptor: | Epidermal growth factor receptor, N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-01-10 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V6K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v6k by Molmil](/molmil-images/mine/6v6k) | EGFR(T790M/V948R) in complex with LN2057 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-05 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
4BBY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bby by Molmil](/molmil-images/mine/4bby) | MAMMALIAN ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE: WILD-TYPE | Descriptor: | ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE, PEROXISOMAL, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Nenci, S, Piano, V, Rosati, S, Aliverti, A, Pandini, V, Fraaije, M.W, Heck, A.J.R, Edmondson, D.E, Mattevi, A. | Deposit date: | 2012-09-28 | Release date: | 2012-11-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Precursor of Ether Phospholipids is Synthesized by a Flavoenzyme Through Covalent Catalysis. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
6VH4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vh4 by Molmil](/molmil-images/mine/6vh4) | Wild type EGFR in complex with LN2380 | Descriptor: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-01-09 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V66
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v66 by Molmil](/molmil-images/mine/6v66) | EGFR(T790M/V948R) in complex with LN2899 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-04 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V5P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v5p by Molmil](/molmil-images/mine/6v5p) | EGFR(T790M/V948R) in complex with LN2725 | Descriptor: | 4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-04 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V6L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v6l by Molmil](/molmil-images/mine/6v6l) | Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one | Descriptor: | 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION | Authors: | Bussiere, D.E, Fang, E, Shu, W. | Deposit date: | 2019-12-05 | Release date: | 2020-01-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery and optimization of novel pyridines as highly potent and selective glycogen synthase kinase 3 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6VHN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vhn by Molmil](/molmil-images/mine/6vhn) | Wild type EGFR in complex with LN2057 | Descriptor: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-01-10 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
5T4D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t4d by Molmil](/molmil-images/mine/5t4d) | Cryo-EM structure of Polycystic Kidney Disease protein 2 (PKD2), residues 198-703 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, hPKD:198-703, Polycystin-2 | Authors: | Shen, P.S, Yang, X, DeCaen, P.G, Liu, X, Bulkley, D, Clapham, D.E, Cao, E. | Deposit date: | 2016-08-29 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | The Structure of the Polycystic Kidney Disease Channel PKD2 in Lipid Nanodiscs. Cell, 167, 2016
|
|