7VHE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vhe by Molmil](/molmil-images/mine/7vhe) | Crystal structure of the STX2a complexed with RRRA peptide | Descriptor: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, GLYCEROL, RRRA peptide, ... | Authors: | Senda, M, Takahashi, M, Nishikawa, K, Senda, T. | Deposit date: | 2021-09-22 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A unique peptide-based pharmacophore identifies an inhibitory compound against the A-subunit of Shiga toxin. Sci Rep, 12, 2022
|
|
5J7K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j7k by Molmil](/molmil-images/mine/5j7k) | |
5J7W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j7w by Molmil](/molmil-images/mine/5j7w) | |
7VMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vmg by Molmil](/molmil-images/mine/7vmg) | Crystal structure of tubulin with 17j | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Jifa, Z, Lun, T. | Deposit date: | 2021-10-08 | Release date: | 2022-10-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Crystal structure of tubulin with 17a To Be Published
|
|
5JEC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jec by Molmil](/molmil-images/mine/5jec) | Apo-structure of humanised RadA-mutant humRadA33F | Descriptor: | CHLORIDE ION, DNA repair and recombination protein RadA, SULFATE ION | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-04-18 | Release date: | 2016-10-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
|
|
5JFY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jfy by Molmil](/molmil-images/mine/5jfy) | |
7VXT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vxt by Molmil](/molmil-images/mine/7vxt) | Crystal structure of a selenomethionine-labeled BPSL1038 from Burkholderia pseudomallei | Descriptor: | BETA-MERCAPTOETHANOL, BPSL1038, SODIUM ION | Authors: | Shaibullah, S, Mohd-Sharif, M, Ho, K.L, Firdaus-Raih, M, Nathan, S, Mohamed, R, Teh, A.K, Waterman, J, Ng, C.L. | Deposit date: | 2021-11-13 | Release date: | 2023-08-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structural and functional analyses of Burkholderia pseudomallei BPSL1038 reveal a Cas-2/VapD nuclease sub-family. Commun Biol, 6, 2023
|
|
5JGK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jgk by Molmil](/molmil-images/mine/5jgk) | Crystal structure of GtmA in complex with SAH | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, UbiE/COQ5 family methyltransferase, ... | Authors: | Dolan, S.K, Bock, T, Hering, V, Jones, G.W, Blankenfeldt, W, Dolye, S. | Deposit date: | 2016-04-20 | Release date: | 2017-03-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Structural, mechanistic and functional insight into gliotoxinbis-thiomethylation inAspergillus fumigatus. Open Biol, 7, 2017
|
|
5JHB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jhb by Molmil](/molmil-images/mine/5jhb) | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3 | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol | Authors: | Burke, J.E, Inglis, A.J, Williams, R.L. | Deposit date: | 2016-04-20 | Release date: | 2017-03-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun, 8, 2017
|
|
7W8B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7w8b by Molmil](/molmil-images/mine/7w8b) | |
8G69
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g69 by Molmil](/molmil-images/mine/8g69) | Wildtype PTP1b in complex with DES5743 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
8G67
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g67 by Molmil](/molmil-images/mine/8g67) | Wildtype PTP1b in complex with DES4884 | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
8G6A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g6a by Molmil](/molmil-images/mine/8g6a) | Wildtype PTP1b in complex with DES6016 | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
8G3W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g3w by Molmil](/molmil-images/mine/8g3w) | MBP-Mcl1 in complex with ligand 28 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Maltodextrin-binding protein, ... | Authors: | Miller, B.R, Shaffer, P. | Deposit date: | 2023-02-08 | Release date: | 2023-05-17 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem., 66, 2023
|
|
7WAB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wab by Molmil](/molmil-images/mine/7wab) | Crystal structure of the prolyl endoprotease, PEP, from Aspergillus niger | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPASS (Complex proteins associated with Set1p) component shg1 family protein, ... | Authors: | Miyazono, K, Kubota, K, Takahashi, K, Tanokura, M. | Deposit date: | 2021-12-14 | Release date: | 2022-01-12 | Last modified: | 2022-02-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure and substrate recognition mechanism of the prolyl endoprotease PEP from Aspergillus niger. Biochem.Biophys.Res.Commun., 591, 2022
|
|
5IWE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iwe by Molmil](/molmil-images/mine/5iwe) | E45Q mutant of phenazine biosynthesis protein PhzF in complex with (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate | Descriptor: | (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Diederich, C, Blankenfeldt, W. | Deposit date: | 2016-03-22 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Mechanisms and Specificity of Phenazine Biosynthesis Protein PhzF. Sci Rep, 7, 2017
|
|
8GXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gxd by Molmil](/molmil-images/mine/8gxd) | L-LEUCINE DEHYDROGENASE FROM EXIGUOBACTERIUM SIBIRICUM | Descriptor: | CALCIUM ION, GLYCEROL, Glu/Leu/Phe/Val dehydrogenase | Authors: | Mu, X, Nie, Y, Wu, T, Wang, Y, Zhang, N, Yin, D, Xu, Y. | Deposit date: | 2022-09-19 | Release date: | 2023-04-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Reshaping Substrate-Binding Pocket of Leucine Dehydrogenase for Bidirectionally Accessing Structurally Diverse Substrates Acs Catalysis, 13, 2023
|
|
5IX3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ix3 by Molmil](/molmil-images/mine/5ix3) | |
8G68
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g68 by Molmil](/molmil-images/mine/8g68) | Wildtype PTP1b in complex with DES5742 | Descriptor: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
5J88
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j88 by Molmil](/molmil-images/mine/5j88) | Structure of the E coli 70S ribosome with the U1060A mutation in 16S rRNA | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, ... | Authors: | Cocozaki, A, Ferguson, A. | Deposit date: | 2016-04-07 | Release date: | 2016-07-06 | Last modified: | 2016-12-07 | Method: | X-RAY DIFFRACTION (3.32 Å) | Cite: | Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors. Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5JID
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jid by Molmil](/molmil-images/mine/5jid) | Crystal Structure of Human Transthyretin in Complex with Perfluorooctanoic acid (PFOA) | Descriptor: | SODIUM ION, Transthyretin, pentadecafluorooctanoic acid | Authors: | Begum, A, Zhang, J, Olofsson, A, Andersson, P, Sauer-Eriksson, A.E. | Deposit date: | 2016-04-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin. Environ. Sci. Technol., 50, 2016
|
|
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
|
|
8G65
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g65 by Molmil](/molmil-images/mine/8g65) | Wildtype PTP1b in complex with DES4799 | Descriptor: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
|
|
8G45
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g45 by Molmil](/molmil-images/mine/8g45) | Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with SGC-UBD253 chemical probe | Descriptor: | 3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid, Histone deacetylase 6, ZINC ION | Authors: | Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2023-02-08 | Release date: | 2023-05-03 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6. J.Med.Chem., 66, 2023
|
|
5J59
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j59 by Molmil](/molmil-images/mine/5j59) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (Chem 1893) | Descriptor: | 5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine, GLYCEROL, METHIONINE, ... | Authors: | Barros-Alvarez, X, Hol, W.G.J. | Deposit date: | 2016-04-01 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-guided design of novel Trypanosoma brucei Methionyl-tRNA synthetase inhibitors. Eur J Med Chem, 124, 2016
|
|