6LPA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lpa by Molmil](/molmil-images/mine/6lpa) | The nsp1 protein of a new porcine coronavirus | Descriptor: | sp1 protein | Authors: | Shen, Z, Peng, G.Q. | Deposit date: | 2020-01-09 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | Structural and Biological Basis of Alphacoronavirus nsp1 Associated with Host Proliferation and Immune Evasion. Viruses, 12, 2020
|
|
5X0S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5x0s by Molmil](/molmil-images/mine/5x0s) | Solution NMR structure of peptide toxin SsTx from Scolopendra subspinipes mutilans | Descriptor: | SsTx | Authors: | Wu, F, Luo, L, Qu, D, Zhang, L, Tian, C, Lai, R. | Deposit date: | 2017-01-23 | Release date: | 2018-01-24 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Centipedes subdue giant prey by blocking KCNQ channels Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
2PH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ph6 by Molmil](/molmil-images/mine/2ph6) | Crystal Structure of Human Beta Secretase Complexed with inhibitor | Descriptor: | 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE, Beta-secretase 1, SULFATE ION | Authors: | Munshi, S. | Deposit date: | 2007-04-10 | Release date: | 2007-06-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
|
|
6LP9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lp9 by Molmil](/molmil-images/mine/6lp9) | the protein of cat virus | Descriptor: | nsp1 protein | Authors: | Shen, Z, Peng, G.Q. | Deposit date: | 2020-01-09 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.803 Å) | Cite: | Structural and Biological Basis of Alphacoronavirus nsp1 Associated with Host Proliferation and Immune Evasion. Viruses, 12, 2020
|
|
3UUO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uuo by Molmil](/molmil-images/mine/3uuo) | The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia | Descriptor: | 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Ho, G.D, Yang, S, Smotryski, J, Bercovici, A, Nechuta, T, Smith, E.M, McElroy, W, Tan, Z, Tulshian, D, Mckittrick, B, Greenlee, W.J, Hruza, A, Xiao, L, Rindgen, D, Guzzi, M, Zhang, X, Bleickardt, C, Mullins, D, Hodgson, R. | Deposit date: | 2011-11-28 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia. Bioorg.Med.Chem.Lett., 22, 2012
|
|
5ZVW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zvw by Molmil](/molmil-images/mine/5zvw) | Structure of phAimR-Ligand | Descriptor: | AimR transcriptional regulator, SER-ALA-ILE-ARG-GLY-ALA | Authors: | Cheng, W, Dou, C. | Deposit date: | 2018-05-13 | Release date: | 2018-09-05 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.292 Å) | Cite: | Structural and functional insights into the regulation of the lysis-lysogeny decision in viral communities. Nat Microbiol, 3, 2018
|
|
8JJE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jje by Molmil](/molmil-images/mine/8jje) | RBD of SARS-CoV2 spike protein with ACE2 decoy | 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: | Kishikawa, J, Hirose, M, Kato, T, Okamoto, T. | Deposit date: | 2023-05-30 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | An inhaled ACE2 decoy confers protection against SARS-CoV-2 infection in preclinical models. Sci Transl Med, 15, 2023
|
|
3F7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f7i by Molmil](/molmil-images/mine/3f7i) | Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing protein 7, ... | Authors: | Franklin, M.C, Fairbrother, W.J, Cohen, F. | Deposit date: | 2008-11-09 | Release date: | 2009-03-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold J.Med.Chem., 52, 2009
|
|
3F7G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f7g by Molmil](/molmil-images/mine/3f7g) | Structure of the BIR domain from ML-IAP bound to a peptidomimetic | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Baculoviral IAP repeat-containing protein 7, L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide, ... | Authors: | Franklin, M.C, Fairbrother, W.J, Cohen, F. | Deposit date: | 2008-11-09 | Release date: | 2009-03-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold J.Med.Chem., 52, 2009
|
|
5AXI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5axi by Molmil](/molmil-images/mine/5axi) | Crystal structure of Cbl-b TKB domain in complex with Cblin | Descriptor: | CALCIUM ION, CHLORIDE ION, Cblin, ... | Authors: | Ohno, A, Maita, N, Ochi, A, Nakao, R, Nikawa, T. | Deposit date: | 2015-07-29 | Release date: | 2016-03-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural analysis of the TKB domain of ubiquitin ligase Cbl-b complexed with its small inhibitory peptide, Cblin Arch.Biochem.Biophys., 594, 2016
|
|
5A16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a16 by Molmil](/molmil-images/mine/5a16) | Crystal structure of Fab4201 raised against Human Erythrocyte Anion Exchanger 1 | Descriptor: | FAB4201 HEAVY CHAIN | Authors: | Arakawa, T, Kobayashi-Yugiri, T, Alguel, Y, Weyand, S, Iwanari, H, Hatae, H, Iwata, M, Abe, Y, Hino, T, Ikeda-Suno, C, Kuma, H, Kang, D, Murata, T, Hamakubo, T, Cameron, A, Kobayashi, T, Hamasaki, N, Iwata, S. | Deposit date: | 2015-04-28 | Release date: | 2015-06-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the Anion Exchanger Domain of Human Erythrocyte Band 3 Science, 350, 2015
|
|
2VOZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2voz by Molmil](/molmil-images/mine/2voz) | Apo FutA2 from Synechocystis PCC6803 | Descriptor: | PERIPLASMIC IRON-BINDING PROTEIN, SULFATE ION | Authors: | Badarau, A, Firbank, S.J, Banfield, M.J, Dennison, C. | Deposit date: | 2008-02-25 | Release date: | 2008-03-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Futa2 is a Ferric Binding Protein from Synechocystis Pcc 6803. J.Biol.Chem., 283, 2008
|
|
7V6K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7v6k by Molmil](/molmil-images/mine/7v6k) | Crystal structure of Sortase A from Streptococcus pyogenes in complex with ML346 | Descriptor: | 5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione, MAGNESIUM ION, Sortase | Authors: | Yang, C.G, Gan, J. | Deposit date: | 2021-08-20 | Release date: | 2021-12-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Covalent sortase A inhibitor ML346 prevents Staphylococcus aureus infection of Galleria mellonella. Rsc Med Chem, 13, 2022
|
|
2VP1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vp1 by Molmil](/molmil-images/mine/2vp1) | Fe-FutA2 from Synechocystis PCC6803 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, FE (III) ION, ... | Authors: | Badarau, A, Firbank, S.J, Banfield, M.J, Dennison, C. | Deposit date: | 2008-02-26 | Release date: | 2008-03-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Futa2 is a Ferric Binding Protein from Synechocystis Pcc 6803. J.Biol.Chem., 283, 2008
|
|
8HUG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hug by Molmil](/molmil-images/mine/8hug) | F1 in complex with CRM1-Ran-RanBP1 | Descriptor: | 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid, CHLORIDE ION, CRM1 isoform 1, ... | Authors: | Sun, Q, Lei, Y. | Deposit date: | 2022-12-23 | Release date: | 2023-12-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of a Hidden Pocket beneath the NES Groove by Novel Noncovalent CRM1 Inhibitors. J.Med.Chem., 66, 2023
|
|
8HUF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8huf by Molmil](/molmil-images/mine/8huf) | B28 in complex with CRM1-Ran-RanBP1 | Descriptor: | 3-[(4-chlorophenyl)carbonylamino]-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid, BROMIDE ION, CHLORIDE ION, ... | Authors: | Sun, Q, Lei, Y. | Deposit date: | 2022-12-23 | Release date: | 2023-12-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of a Hidden Pocket beneath the NES Groove by Novel Noncovalent CRM1 Inhibitors. J.Med.Chem., 66, 2023
|
|
7VP9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vp9 by Molmil](/molmil-images/mine/7vp9) | Crystal structure of human ClpP in complex with ZG111 | Descriptor: | (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | Authors: | Wang, P.Y, Gan, J.H, Yang, C.-G. | Deposit date: | 2021-10-15 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.552 Å) | Cite: | Aberrant human ClpP activation disturbs mitochondrial proteome homeostasis to suppress pancreatic ductal adenocarcinoma. Cell Chem Biol, 29, 2022
|
|
2ZU3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zu3 by Molmil](/molmil-images/mine/2zu3) | Complex structure of CVB3 3C protease with TG-0204998 | Descriptor: | 3C proteinase, N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide | Authors: | Lee, C.C, Tsui, Y.C, Wang, A.H.-J. | Deposit date: | 2008-10-12 | Release date: | 2009-01-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis of Inhibition Specificities of 3C and 3C-like Proteases by Zinc-coordinating and Peptidomimetic Compounds J.Biol.Chem., 284, 2009
|
|
2ZTZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ztz by Molmil](/molmil-images/mine/2ztz) | |
5CF8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cf8 by Molmil](/molmil-images/mine/5cf8) | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | Descriptor: | N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Sack, J.S. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms. Acs Med.Chem.Lett., 6, 2015
|
|
5Y25
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5y25 by Molmil](/molmil-images/mine/5y25) | EGFR kinase domain mutant (T790M/L858R) with covalent ligand NS-062 | Descriptor: | (2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide, Epidermal growth factor receptor | Authors: | Shiroishi, M, Abe, Y, Caaveiro, J.M.M, Sakamoto, S, Morimoto, S, Fuchida, H, Shindo, N, Ojida, A. | Deposit date: | 2017-07-24 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.102 Å) | Cite: | Selective and reversible modification of kinase cysteines with chlorofluoroacetamides. Nat.Chem.Biol., 15, 2019
|
|
7W0G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7w0g by Molmil](/molmil-images/mine/7w0g) | Human PPAR delta ligand binding domain in complex with a synthetic agonist H11 | Descriptor: | 2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta | Authors: | Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q. | Deposit date: | 2021-11-18 | Release date: | 2022-02-02 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.443 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Triazolone Derivatives as Potent PPAR alpha / delta Dual Agonists for the Treatment of Nonalcoholic Steatohepatitis. J.Med.Chem., 65, 2022
|
|
1PMX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pmx by Molmil](/molmil-images/mine/1pmx) | INSULIN-LIKE GROWTH FACTOR-I BOUND TO A PHAGE-DERIVED PEPTIDE | Descriptor: | IGF-1 ANTAGONIST F1-1, Insulin-like growth factor IB | Authors: | Skelton, N.J. | Deposit date: | 2003-06-11 | Release date: | 2003-10-21 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Complex with a Phage Display-Derived Peptide Provides Insight into the Function of Insulin-like Growth Factor I Biochemistry, 42, 2003
|
|
2ZU4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zu4 by Molmil](/molmil-images/mine/2zu4) | Complex structure of SARS-CoV 3CL protease with TG-0204998 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide | Authors: | Hsu, M.F, Lee, C.C, Wang, A.H.-J. | Deposit date: | 2008-10-12 | Release date: | 2009-01-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Basis of Inhibition Specificities of 3C and 3C-like Proteases by Zinc-coordinating and Peptidomimetic Compounds J.Biol.Chem., 284, 2009
|
|
2ZTX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ztx by Molmil](/molmil-images/mine/2ztx) | Complex structure of CVB3 3C protease with EPDTC | Descriptor: | 3C proteinase, zinc(II)hydrogensulfide | Authors: | Lee, C.C, Wang, A.H.-J. | Deposit date: | 2008-10-10 | Release date: | 2009-01-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structural Basis of Inhibition Specificities of 3C and 3C-like Proteases by Zinc-coordinating and Peptidomimetic Compounds J.Biol.Chem., 284, 2009
|
|