3K9J
 
 | | Transposase domain of Metnase | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Histone-lysine N-methyltransferase SETMAR | | Authors: | Goodwin, K.D, He, H, Imasaki, T, Lee, S.-H, Georgiadis, M.M. | | Deposit date: | 2009-10-15 | | Release date: | 2010-07-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.903 Å) | | Cite: | Crystal structure of the human Hsmar1-derived transposase domain in the DNA repair enzyme Metnase.
Biochemistry, 49, 2010
|
|
5O9O
 | | Crystal structure of ScGas2 in complex with compound 7. | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2 | | Authors: | Delso, I, Valero-Gonzalez, J, Fang, W, Gomollon-Bel, F, Castro-Lopez, J, Navratilova, I, van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | | Deposit date: | 2017-06-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
|
|
6VCY
 | | Crystal structure of Arabidopsis thaliana S-adenosylmethionine Synthase 1 (AtMAT1) in complex with 5'-methylthioadenosine | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Sekula, B, Ruszkowski, M, Dauter, Z. | | Deposit date: | 2019-12-23 | | Release date: | 2020-02-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | S-adenosylmethionine synthases in plants: Structural characterization of type I and II isoenzymes from Arabidopsis thaliana and Medicago truncatula.
Int.J.Biol.Macromol., 151, 2020
|
|
9J3E
 | |
7D7S
 | |
6GX3
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1 | | Descriptor: | 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-26 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
|
|
6CVM
 | | Atomic resolution cryo-EM structure of beta-galactosidase | | Descriptor: | 2-phenylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, MAGNESIUM ION, ... | | Authors: | Subramaniam, S, Bartesaghi, A, Banerjee, S, Zhu, X, Milne, J.L.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (1.9 Å) | | Cite: | Atomic Resolution Cryo-EM Structure of beta-Galactosidase.
Structure, 26, 2018
|
|
5GJD
 | | Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 2 | | Descriptor: | 1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea, TAK1 kinase - TAB1 chimera fusion protein | | Authors: | Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. | | Deposit date: | 2016-06-29 | | Release date: | 2016-11-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Development of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD)
Chem.Pharm.Bull., 64, 2016
|
|
9FCA
 | | HEN EGG-WHITE Lysozyme incubated at 40% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Reinke, P.Y.A, Guenther, S, Falke, S, Galchenkova, M, Rahmani Mashhour, A, Creon, A, Lieske, J, Ewert, W, Rorigues, A.C, Thekku Veedu, S, Fischer, P, Meents, A. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploring the conformational space of proteins by systematic variation of the relative humidity
To Be Published
|
|
6RRH
 | | GOLGI ALPHA-MANNOSIDASE II | | Descriptor: | 1,2-ETHANEDIOL, Alpha-mannosidase 2, ZINC ION | | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2019-05-18 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
J.Am.Chem.Soc., 142, 2020
|
|
6GNH
 | | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand | | Descriptor: | Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate | | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2018-05-30 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
|
|
9AXH
 | | Crystal structure of KSR1/MEK1 complex heterotetramer with NST-628 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Quade, B, Huang, X. | | Deposit date: | 2024-03-06 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
|
|
9FCC
 | | HEN EGG-WHITE Lysozyme incubated at 80% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Reinke, P.Y.A, Guenther, S, Falke, S, Galchenkova, M, Rahmani Mashhour, A, Creon, A, Lieske, J, Ewert, W, Rorigues, A.C, Thekku Veedu, S, Fischer, P, Meents, A. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploring the conformational space of proteins by systematic variation of the relative humidity
To Be Published
|
|
9FC9
 | | HEN EGG-WHITE Lysozyme incubated at 50% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Reinke, P.Y.A, Guenther, S, Falke, S, Galchenkova, M, Rahmani Mashhour, A, Creon, A, Lieske, J, Ewert, W, Rorigues, A.C, Thekku Veedu, S, Fischer, P, Meents, A. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploring the conformational space of proteins by systematic variation of the relative humidity
To Be Published
|
|
9FC7
 | | HEN EGG-WHITE Lysozyme incubated at 99% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Reinke, P.Y.A, Guenther, S, Falke, S, Galchenkova, M, Rahmani Mashhour, A, Creon, A, Lieske, J, Ewert, W, Rorigues, A.C, Thekku Veedu, S, Fischer, P, Meents, A. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploring the conformational space of proteins by systematic variation of the relative humidity
To Be Published
|
|
5UWZ
 | |
6GVA
 | | CDK2/cyclin A2 in complex with pyrazolo[4,3-d]pyrimidine inhibitor LGR4455 | | Descriptor: | 1,2-ETHANEDIOL, 5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine, BROMIDE ION, ... | | Authors: | Skerlova, J, Rezacova, P. | | Deposit date: | 2018-06-20 | | Release date: | 2019-05-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 3,5,7-Substituted Pyrazolo[4,3- d]pyrimidine Inhibitors of Cyclin-Dependent Kinases and Their Evaluation in Lymphoma Models.
J.Med.Chem., 62, 2019
|
|
6A1G
 | | Crystal structure of human DYRK1A in complex with compound 32 | | Descriptor: | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Baba, D, Hanzawa, H. | | Deposit date: | 2018-06-07 | | Release date: | 2018-10-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of DS42450411 as a potent orally active hepcidin production inhibitor: Design and optimization of novel 4-aminopyrimidine derivatives.
Bioorg. Med. Chem. Lett., 28, 2018
|
|
8Y02
 | | Cryo-EM structure of Short-wave-sensitive opsin 1 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Peng, Q, Jiang, H.H, Cheng, X.Y, Li, J, Zhang, J. | | Deposit date: | 2024-01-21 | | Release date: | 2025-06-11 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.61 Å) | | Cite: | Cryo-EM structure of Short-wave-sensitive opsin 1
To Be Published
|
|
6GVF
 | | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine | | Descriptor: | 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | | Deposit date: | 2018-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
|
|
6GVX
 | | Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) in complex with dorsomorphin (Compound C) | | Descriptor: | 1,2-ETHANEDIOL, 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Maternal embryonic leucine zipper kinase | | Authors: | Golik, P, Rembacz, K.P, Zrubek, K, Romanowska, M, Bugusz, J, Wladyka, B, Dubin, G. | | Deposit date: | 2018-06-21 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) in complex with dorsomorphin (Compound C).
Arch.Biochem.Biophys., 671, 2019
|
|
9FC3
 | | HEN EGG-WHITE Lysozyme incubated at 99% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Reinke, P.Y.A, Guenther, S, Falke, S, Galchenkova, M, Rahmani Mashhour, A, Creon, A, Lieske, J, Ewert, W, Rorigues, A.C, Thekku Veedu, S, Fischer, P, Meents, A. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | HEN EGG-WHITE Lysozyme incubated at 96% relative humidity
To Be Published
|
|
9FC4
 | | HEN EGG-WHITE Lysozyme incubated at 94% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Reinke, P.Y.A, Guenther, S, Falke, S, Galchenkova, M, Rahmani Mashhour, A, Creon, A, Lieske, J, Ewert, W, Rorigues, A.C, Thekku Veedu, S, Fischer, P, Meents, A. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploring the conformational space of proteins by systematic variation of the relative humidity
To Be Published
|
|
9FC5
 | | HEN EGG-WHITE Lysozyme incubated at 99% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Reinke, P.Y.A, Guenther, S, Falke, S, Galchenkova, M, Rahmani Mashhour, A, Creon, A, Lieske, J, Ewert, W, Rorigues, A.C, Thekku Veedu, S, Fischer, P, Meents, A. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploring the conformational space of proteins by systematic variation of the relative humidity
To Be Published
|
|
9FC6
 | | HEN EGG-WHITE Lysozyme incubated at 87% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Reinke, P.Y.A, Guenther, S, Falke, S, Galchenkova, M, Rahmani Mashhour, A, Creon, A, Lieske, J, Ewert, W, Rorigues, A.C, Thekku Veedu, S, Fischer, P, Meents, A. | | Deposit date: | 2024-05-15 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploring the conformational space of proteins by systematic variation of the relative humidity
To Be Published
|
|
