2KL7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2kl7 by Molmil](/molmil-images/mine/2kl7) | |
5JW9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jw9 by Molmil](/molmil-images/mine/5jw9) | |
6DEM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dem by Molmil](/molmil-images/mine/6dem) | |
6DHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dhu by Molmil](/molmil-images/mine/6dhu) | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT0911 from cocktail soak | Descriptor: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, benzene-1,2,4-tricarboxylic acid | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-21 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
|
|
6H50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h50 by Molmil](/molmil-images/mine/6h50) | Crystal structure of human KDM5B in complex with compound 34a | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
|
|
6GXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gxa by Molmil](/molmil-images/mine/6gxa) | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 2 | Descriptor: | (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-06-27 | 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
|
|
8BR9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8br9 by Molmil](/molmil-images/mine/8br9) | |
6DIE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6die by Molmil](/molmil-images/mine/6die) | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment benzene-1,2,4-tricarboxylic acid from single soak | Descriptor: | 1,2-ETHANEDIOL, Tdp1 catalytic domain (residues 149-609), benzene-1,2,4-tricarboxylic acid | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-23 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
|
|
6QKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qky by Molmil](/molmil-images/mine/6qky) | Tryptophan synthase subunit alpha from Streptococcus pneumoniae with 3D domain swap in the core of TIM barrel | Descriptor: | ACETIC ACID, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Michalska, K, Kowiel, M, Bigelow, L, Endres, M, Gilski, M, Jaskolski, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-01-30 | Release date: | 2019-03-27 | Last modified: | 2022-03-30 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | 3D domain swapping in the TIM barrel of the alpha subunit of Streptococcus pneumoniae tryptophan synthase. Acta Crystallogr D Struct Biol, 76, 2020
|
|
6QDE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qde by Molmil](/molmil-images/mine/6qde) | Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000877 | Descriptor: | 3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | Authors: | Brannigan, J.A. | Deposit date: | 2019-01-01 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes. J.Med.Chem., 63, 2020
|
|
6QGI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qgi by Molmil](/molmil-images/mine/6qgi) | Crystal structure of VP5 from Haloarchaeal pleomorphic virus 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, VP5 | Authors: | El Omari, K, Walter, T.S, Harlos, K, Grimes, J.M, Stuart, D.I, Roine, E. | Deposit date: | 2019-01-11 | Release date: | 2019-02-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | The structure of a prokaryotic viral envelope protein expands the landscape of membrane fusion proteins. Nat Commun, 10, 2019
|
|
6GUK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6guk by Molmil](/molmil-images/mine/6guk) | CDK2 in complex with CGP74514A | Descriptor: | Cyclin-dependent kinase 2, ~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
|
|
6DJ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dj3 by Molmil](/molmil-images/mine/6dj3) | |
6DJF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6djf by Molmil](/molmil-images/mine/6djf) | Crystal structure of Tdp1 catalytic domain in complex with compound XZ502 | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-3,8-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-25 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
|
|
5LHX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lhx by Molmil](/molmil-images/mine/5lhx) | PB3 Domain of Drosophila melanogaster PLK4 (Sak) | Descriptor: | Serine/threonine-protein kinase PLK4 | Authors: | Cottee, M.A, Lea, S.M. | Deposit date: | 2016-07-13 | Release date: | 2017-03-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | A key centriole assembly interaction interface between human PLK4 and STIL appears to not be conserved in flies. Biol Open, 6, 2017
|
|
2KM3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2km3 by Molmil](/molmil-images/mine/2km3) | Structure of an intramolecular G-quadruplex containing a G.C.G.C tetrad formed by human telomeric variant CTAGGG repeats | Descriptor: | DNA (5'-D(*AP*GP*GP*GP*CP*TP*AP*GP*GP*GP*CP*TP*AP*GP*GP*GP*CP*TP*AP*GP*GP*G)-3') | Authors: | Lim, K.W, Alberti, P, Guedin, A, Lacroix, L, Riou, J.F, Royle, N.J, Mergny, J.L, Phan, A.T. | Deposit date: | 2009-07-17 | Release date: | 2009-11-03 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Sequence variant (CTAGGG)n in the human telomere favors a G-quadruplex structure containing a G.C.G.C tetrad Nucleic Acids Res., 37, 2009
|
|
6R4S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6r4s by Molmil](/molmil-images/mine/6r4s) | |
6DQ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dq6 by Molmil](/molmil-images/mine/6dq6) | |
6DQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dqf by Molmil](/molmil-images/mine/6dqf) | |
8BN0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bn0 by Molmil](/molmil-images/mine/8bn0) | Bacteroides thetaiotaomicron surface protein BT1954 bound to | Descriptor: | CHLORIDE ION, COB(II)INAMIDE, CYANIDE ION, ... | Authors: | Abellon-Ruiz, J, Jana, K, Silale, A, Basle, A, Kleinekathofer, U, van den Berg, B. | Deposit date: | 2022-11-11 | Release date: | 2023-08-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides. Nat Commun, 14, 2023
|
|
6H2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h2v by Molmil](/molmil-images/mine/6h2v) | Crystal structure of human METTL5-TRMT112 complex, the 18S rRNA m6A1832 methyltransferase at 2.5A resolution | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | van Tran, N, Graille, M. | Deposit date: | 2018-07-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | The human 18S rRNA m6A methyltransferase METTL5 is stabilized by TRMT112. Nucleic Acids Res., 47, 2019
|
|
8B9P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8b9p by Molmil](/molmil-images/mine/8b9p) | ACE2 in complex with bicyclic peptide inhibitor | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-GLY-ARG-GLN-PHE-CYS-HIS-THR-LEU-MET-PRO-ARG-HIS-LEU-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2 | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | Deposit date: | 2022-10-06 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2. J.Med.Chem., 66, 2023
|
|
5LFS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lfs by Molmil](/molmil-images/mine/5lfs) | Lambda-[Ru(bpy)2(dppz)]2+ bound to brominated DNA | Descriptor: | BARIUM ION, CHLORIDE ION, DNA (5'-D(*(CBR)P*GP*GP*C)-3'), ... | Authors: | Hall, J.P, Cardin, C.J. | Deposit date: | 2016-07-04 | Release date: | 2017-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Guanine Can Direct Binding Specificity of Ru-dipyridophenazine (dppz) Complexes to DNA through Steric Effects. Chemistry, 23, 2017
|
|
7ZOY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zoy by Molmil](/molmil-images/mine/7zoy) | Crystal structure of Synechocystis halorhodopsin (SyHR), SO4-bound form, ground state | Descriptor: | CHLORIDE ION, EICOSANE, GLYCEROL, ... | Authors: | Kovalev, K, Bukhdruker, S, Astashkin, R, Vaganova, S, Gordeliy, V. | Deposit date: | 2022-04-26 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structural insights into light-driven anion pumping in cyanobacteria. Nat Commun, 13, 2022
|
|
2L3U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2l3u by Molmil](/molmil-images/mine/2l3u) | Solution Structure of Domain IV from the YbbR family protein of Desulfitobacterium hafniense: Northeast Structural Genomics Consortium target DhR29A | Descriptor: | YbbR family protein | Authors: | Barb, A.W, Lee, H, Belote, R.L, Ciccosanti, C, Hamilton, K, Acton, T.B, Xiao, R, Everett, J.K, Montelione, G.T, Prestegard, J.H, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2010-09-23 | Release date: | 2010-10-06 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structures of domains I and IV from YbbR are representative of a widely distributed protein family. Protein Sci., 20, 2011
|
|