8UPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8upv by Molmil](/molmil-images/mine/8upv) | Structure of SARS-Cov2 3CLPro in complex with Compound 33 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
8TOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tou by Molmil](/molmil-images/mine/8tou) | ACE2-peptide 2 complex crystal form 3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Franck, C, Payne, R.J, Christie, M. | Deposit date: | 2023-08-04 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity. Acs Chem.Biol., 19, 2024
|
|
8VE6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ve6 by Molmil](/molmil-images/mine/8ve6) | (Biarylamine-FT2-WT)1(C10A)3-human transthyretin in the frayed conformation | Descriptor: | 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID, Transthyretin | Authors: | Basanta, B, Nugroho, K, Yan, N, Kline, G.M, Tsai, F.J, Wu, M, Kelly, J.W, Lander, G.C. | Deposit date: | 2023-12-18 | Release date: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | The conformational landscape of human transthyretin revealed by cryo-EM To Be Published
|
|
8W48
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w48 by Molmil](/molmil-images/mine/8w48) | |
8UUV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uuv by Molmil](/molmil-images/mine/8uuv) | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12197 | Descriptor: | CHLORIDE ION, N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide, Papain-like protease nsp3, ... | Authors: | Ansari, A, Tan, B, Arnold, E, Ruiz, F.X, Wang, J. | Deposit date: | 2023-11-02 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model. Science, 383, 2024
|
|
8TZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tz8 by Molmil](/molmil-images/mine/8tz8) | |
9BH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9bh6 by Molmil](/molmil-images/mine/9bh6) | |
9B35
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9b35 by Molmil](/molmil-images/mine/9b35) | Ligand-binding and transmembrane domains of kainate receptor GluK2 in the open state, a complex with agonist glutamate and positive allosteric modulator BPAM344 | Descriptor: | GLUTAMIC ACID, Glutamate receptor ionotropic, kainate 2 | Authors: | Nadezhdin, K.D, Gangwar, S.P, Sobolevsky, A.I. | Deposit date: | 2024-03-18 | Release date: | 2024-05-22 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Kainate receptor channel opening and gating mechanism. Nature, 630, 2024
|
|
8UPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8upw by Molmil](/molmil-images/mine/8upw) | Structure of SARS-Cov2 3CLPro in complex with Compound 34 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
9BH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9bh8 by Molmil](/molmil-images/mine/9bh8) | |
8YZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8yzk by Molmil](/molmil-images/mine/8yzk) | Orphan receptor GPRC5D in complex with scFv150-18 | Descriptor: | Soluble cytochrome b562,G-protein coupled receptor family C group 5 member D, scFv | Authors: | Yan, P, Lin, X, Xu, F. | Deposit date: | 2024-04-07 | Release date: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | The binding mechanism of an anti-multiple myeloma antibody to the human GPRC5D homodimer. Nat Commun, 15, 2024
|
|
8WUY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wuy by Molmil](/molmil-images/mine/8wuy) | Crystal Structure of TR3 LBD in complex with para-positioned 3,4,5-trisubstituted benzene derivatives | Descriptor: | Nuclear receptor subfamily 4immunitygroup A member 1, ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide | Authors: | Hong, W.B, Chen, X.Q, Lin, T.W. | Deposit date: | 2023-10-21 | Release date: | 2024-01-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based design and synthesis of anti-fibrotic compounds derived from para-positioned 3,4,5-trisubstituted benzene. Bioorg.Chem., 144, 2024
|
|
8UUY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uuy by Molmil](/molmil-images/mine/8uuy) | SARS-CoV-2 papain-like protease (PLpro) complex with inhibitor Jun12129 | Descriptor: | ACETATE ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | Deposit date: | 2023-11-02 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model. Science, 383, 2024
|
|
3E4F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e4f by Molmil](/molmil-images/mine/3e4f) | Crystal structure of BA2930- a putative aminoglycoside N3-acetyltransferase from Bacillus anthracis | Descriptor: | Aminoglycoside N3-acetyltransferase, CITRIC ACID | Authors: | Klimecka, M.M, Chruszcz, M, Skarina, T, Onopryienko, O, Cymborowski, M, Savchenko, A, Edwards, A, Anderson, W, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2008-08-11 | Release date: | 2008-08-19 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Analysis of a Putative Aminoglycoside N-Acetyltransferase from Bacillus anthracis. J.Mol.Biol., 410, 2011
|
|
8V4J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v4j by Molmil](/molmil-images/mine/8v4j) | Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148233 | Descriptor: | 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol, CHLORIDE ION, Phosphoheptose isomerase, ... | Authors: | Junop, M.S, Brown, C, Szabla, R. | Deposit date: | 2023-11-29 | Release date: | 2023-12-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria. J.Med.Chem., 67, 2024
|
|
8ZCJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8zcj by Molmil](/molmil-images/mine/8zcj) | Cryo-EM structure of the pasireotide-bound SSTR5-Gi complex | Descriptor: | 004-DTR-LYS-TYR-PHA-HYP, Beta-2 adrenergic receptor,Somatostatin receptor type 5,lgbit (fusion protein), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Li, Y.G, Meng, X.Y, Yang, X.R, Ling, S.L, Shi, P, Tian, C.L, Yang, F. | Deposit date: | 2024-04-29 | Release date: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structural insights into somatostatin receptor 5 bound with cyclic peptides. Acta Pharmacol.Sin., 2024
|
|
8UUU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uuu by Molmil](/molmil-images/mine/8uuu) | SARS-Cov-2 papain-like protease (PLpro) with inhibitor Jun12162 | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | Deposit date: | 2023-11-02 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model. Science, 383, 2024
|
|
8TZ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tz9 by Molmil](/molmil-images/mine/8tz9) | |
8U8X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8u8x by Molmil](/molmil-images/mine/8u8x) | crystal structure of the receptor tyrosine kinase Human HER2 (ERBB2) YVMA mutant kinase domain in complex with inhibitor compound 27 | Descriptor: | 1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wang, J, Mou, T.C. | Deposit date: | 2023-09-18 | Release date: | 2024-06-12 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of Potent and Selective Covalent Inhibitors of HER2 WT and HER2 YVMA . J.Med.Chem., 67, 2024
|
|
8WFJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wfj by Molmil](/molmil-images/mine/8wfj) | |
8UVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uvm by Molmil](/molmil-images/mine/8uvm) | SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313 | Descriptor: | CHLORIDE ION, Papain-like protease nsp3, SULFATE ION, ... | Authors: | Ansari, A, Tan, B, Chopra, A, Ruiz, F.X, Arnold, E, Wang, J. | Deposit date: | 2023-11-03 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model. Science, 383, 2024
|
|
8TZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tz1 by Molmil](/molmil-images/mine/8tz1) | |
8VEW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vew by Molmil](/molmil-images/mine/8vew) | Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 24 | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Whittington, D.A. | Deposit date: | 2023-12-20 | Release date: | 2024-04-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers. J.Med.Chem., 67, 2024
|
|
8VB1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vb1 by Molmil](/molmil-images/mine/8vb1) | Crystal structure of HIV-1 protease with GS-9770 | Descriptor: | (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease | Authors: | Lansdon, E.B. | Deposit date: | 2023-12-11 | Release date: | 2024-03-06 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability. Antimicrob.Agents Chemother., 68, 2024
|
|
8UUG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uug by Molmil](/molmil-images/mine/8uug) | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12303 | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | Deposit date: | 2023-11-01 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model. Science, 383, 2024
|
|