5NTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nth by Molmil](/molmil-images/mine/5nth) | |
7AEG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7aeg by Molmil](/molmil-images/mine/7aeg) | SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide | 著者 | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | 登録日 | 2020-09-17 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19. Sci Rep, 11, 2021
|
|
7B7Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b7z by Molmil](/molmil-images/mine/7b7z) | |
6S4H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s4h by Molmil](/molmil-images/mine/6s4h) | The crystal structure of glycogen phosphorylase in complex with 8 | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | 著者 | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2019-06-28 | 公開日 | 2020-02-19 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|
7B80
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b80 by Molmil](/molmil-images/mine/7b80) | DeAMPylation complex of monomeric FICD and AMPylated BiP (state 2) | 分子名称: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | 著者 | Perera, L.A, Ron, D. | 登録日 | 2020-12-12 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Structures of a deAMPylation complex rationalise the switch between antagonistic catalytic activities of FICD. Nat Commun, 12, 2021
|
|
6S52
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s52 by Molmil](/molmil-images/mine/6s52) | The crystal structure of glycogen phosphorylase in complex with 14 | 分子名称: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | 著者 | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2019-06-29 | 公開日 | 2020-02-19 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|
7AEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7aeh by Molmil](/molmil-images/mine/7aeh) | SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1 | 分子名称: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | 著者 | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | 登録日 | 2020-09-17 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19. Sci Rep, 11, 2021
|
|
5O38
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o38 by Molmil](/molmil-images/mine/5o38) | Human Brd2(BD2) mutant in free form | 分子名称: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol, Bromodomain-containing protein 2, ... | 著者 | Chan, K.-H, Runcie, A.C, Ciulli, A. | 登録日 | 2017-05-23 | 公開日 | 2018-02-14 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
5NUN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nun by Molmil](/molmil-images/mine/5nun) | Engineered beta-lactoglobulin: variant F105L-L39A-M107F in complex with chlorpromazine (LG-LAF-CLP) | 分子名称: | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, Beta-lactoglobulin | 著者 | Loch, J.I, Bonarek, P, Towrzydlo, M, Lazinskia, I, Szydlowska, J, Lewinski, K. | 登録日 | 2017-04-30 | 公開日 | 2018-04-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | The engineered beta-lactoglobulin with complementarity to the chlorpromazine chiral conformers. Int. J. Biol. Macromol., 114, 2018
|
|
5O3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o3c by Molmil](/molmil-images/mine/5o3c) | Human Brd2(BD2) mutant in complex with 9-Me | 分子名称: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | 著者 | Runcie, A.C, Chan, K.-H, Ciulli, A. | 登録日 | 2017-05-23 | 公開日 | 2018-02-14 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
6S30
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s30 by Molmil](/molmil-images/mine/6s30) | Crystal Structure of Seryl-tRNA Synthetase from Klebsiella pneumoniae | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, Serine--tRNA ligase | 著者 | Pang, L, De Graef, S, Weeks, S.D, Strelkov, S.V. | 登録日 | 2019-06-23 | 公開日 | 2020-01-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases. Acs Chem.Biol., 15, 2020
|
|
5NUU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nuu by Molmil](/molmil-images/mine/5nuu) | Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan hybrid inhibitor | 分子名称: | (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, Acetylcholinesterase, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Caliandro, R, Pesaresi, A, Lamba, D. | 登録日 | 2017-05-02 | 公開日 | 2018-05-30 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease. Eur.J.Med.Chem., 168, 2019
|
|
6S6G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s6g by Molmil](/molmil-images/mine/6s6g) | |
5O3I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o3i by Molmil](/molmil-images/mine/5o3i) | Human Brd2(BD2) mutant in complex with AL-tBu | 分子名称: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | 著者 | Chan, K.-H, Runcie, A.C, Ciulli, A. | 登録日 | 2017-05-23 | 公開日 | 2018-02-14 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
7B7J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b7j by Molmil](/molmil-images/mine/7b7j) | |
6S46
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s46 by Molmil](/molmil-images/mine/6s46) | Room temperature structure of the LOV2 domain of phototropin-2 from Arabidopsis thaliana 4158 ms after initiation of illumination, determined with a serial crystallography approach | 分子名称: | FLAVIN MONONUCLEOTIDE, Phototropin-2 | 著者 | Aumonier, S, Santoni, G, Gotthard, G, von Stetten, D, Leonard, G, Royant, A. | 登録日 | 2019-06-26 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Millisecond time-resolved serial oscillation crystallography of a blue-light photoreceptor at a synchrotron. Iucrj, 7, 2020
|
|
7ALX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7alx by Molmil](/molmil-images/mine/7alx) | Sav-SOD: Chimeric Streptavidin-cSOD as Host for Artificial Metalloenzymes | 分子名称: | ((4S)-1,3-dimesityl-4-((5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)methyl)imidazolidin-2-yl)gold, Streptavidin,Superoxide dismutase [Cu-Zn],Streptavidin | 著者 | Igareta, N.V, Christoffel, F, Peterson, R.L, Ward, T.R. | 登録日 | 2020-10-07 | 公開日 | 2021-07-14 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design and evolution of chimeric streptavidin for protein-enabled dual gold catalysis Nat Catal, 4, 2021
|
|
5O3X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o3x by Molmil](/molmil-images/mine/5o3x) | Structural characterization of the fast and promiscuous macrocyclase from plant - apo PCY1 | 分子名称: | CACODYLATE ION, Peptide cyclase 1 | 著者 | Ludewig, H, Czekster, C.M, Bent, A.F, Naismith, J.H. | 登録日 | 2017-05-25 | 公開日 | 2018-02-07 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Characterization of the Fast and Promiscuous Macrocyclase from Plant PCY1 Enables the Use of Simple Substrates. ACS Chem. Biol., 13, 2018
|
|
6S5Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s5y by Molmil](/molmil-images/mine/6s5y) | |
6S74
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s74 by Molmil](/molmil-images/mine/6s74) | Crystal structure of CARM1 in complex with inhibitor UM305 | 分子名称: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol, GLYCEROL, Histone-arginine methyltransferase CARM1 | 著者 | Gunnell, E.A, Muhsen, U, Dowden, J, Dreveny, I. | 登録日 | 2019-07-04 | 公開日 | 2020-03-04 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4). Biochem.J., 477, 2020
|
|
5O56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o56 by Molmil](/molmil-images/mine/5o56) | Glycogen Phosphorylase b in complex with 29b | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol, Glycogen phosphorylase, muscle form, ... | 著者 | Solovou, T.G.A, Kyriakis, E, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2017-05-31 | 公開日 | 2017-09-27 | 最終更新日 | 2017-11-29 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Nanomolar Inhibitors of Glycogen Phosphorylase Based on beta-d-Glucosaminyl Heterocycles: A Combined Synthetic, Enzyme Kinetic, and Protein Crystallography Study. J. Med. Chem., 60, 2017
|
|
7B21
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b21 by Molmil](/molmil-images/mine/7b21) | |
6S7E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s7e by Molmil](/molmil-images/mine/6s7e) | Plant Cysteine Oxidase PCO4 from Arabidopsis thaliana (using PEG 3350 and NaF as precipitants) | 分子名称: | FE (III) ION, Plant cysteine oxidase 4 | 著者 | White, M.D, Levy, C.W, Flashman, E, McDonough, M.A. | 登録日 | 2019-07-04 | 公開日 | 2020-07-22 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Structures of Arabidopsis thaliana oxygen-sensing plant cysteine oxidases 4 and 5 enable targeted manipulation of their activity. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
5NZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nz1 by Molmil](/molmil-images/mine/5nz1) | |
5O5R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o5r by Molmil](/molmil-images/mine/5o5r) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1023 | 分子名称: | (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{R})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Motlova, L, Novakova, Z, Barinka, C. | 登録日 | 2017-06-02 | 公開日 | 2018-06-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1023 To Be Published
|
|