7GSY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7gsy by Molmil](/molmil-images/mine/7gsy) | |
7GT5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7gt5 by Molmil](/molmil-images/mine/7gt5) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000529a | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
|
|
7GSA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7gsa by Molmil](/molmil-images/mine/7gsa) | |
5RH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rh6 by Molmil](/molmil-images/mine/5rh6) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703) | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-05-15 | 公開日 | 2020-05-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
|
|
6SPT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6spt by Molmil](/molmil-images/mine/6spt) | High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity | 分子名称: | 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Napolitano, V, Dawidowski, M, Kalel, V.C, Fino, R, Emmanouilidis, L, Lenhart, D, Ostertag, M, Kaiser, M, Kolonko, M, Schilebs, W, Maser, P, Tetko, I, Hadian, K, Plettenburg, O, Erdmann, R, Sattler, M, Popowicz, G.M, Dubin, G. | 登録日 | 2019-09-02 | 公開日 | 2020-01-01 | 最終更新日 | 2020-02-05 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity. J.Med.Chem., 63, 2020
|
|
6SU2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6su2 by Molmil](/molmil-images/mine/6su2) | |
5O0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o0w by Molmil](/molmil-images/mine/5o0w) | Crystal structure of the complex between Nb474 and Trypanosoma congolense fructose-1,6-bisphosphate aldolase | 分子名称: | Fructose-bisphosphate aldolase, GLYCEROL, Nb474 | 著者 | Pinto, J, Magez, S, Sterckx, Y. | 登録日 | 2017-05-17 | 公開日 | 2017-09-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | Structural basis for the high specificity of a Trypanosoma congolense immunoassay targeting glycosomal aldolase. PLoS Negl Trop Dis, 11, 2017
|
|
6I7N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i7n by Molmil](/molmil-images/mine/6i7n) | |
4NPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4npw by Molmil](/molmil-images/mine/4npw) | Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine) | 分子名称: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | 著者 | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | 登録日 | 2013-11-22 | 公開日 | 2014-07-16 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
|
|
6TIX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tix by Molmil](/molmil-images/mine/6tix) | |
4BY0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4by0 by Molmil](/molmil-images/mine/4by0) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide | 分子名称: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | 著者 | Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R. | 登録日 | 2013-07-16 | 公開日 | 2014-01-22 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi Acs Med.Chem.Lett., 5, 2014
|
|
4E1A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e1a by Molmil](/molmil-images/mine/4e1a) | Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis at 1.62A resolution | 分子名称: | GLYCEROL, Phosphopantetheine adenylyltransferase | 著者 | Timofeev, V.I, Smirnova, E.A, Chupova, L.A, Esipov, R.S, Kuranova, I.P. | 登録日 | 2012-03-06 | 公開日 | 2012-11-21 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | X-ray study of the conformational changes in the molecule of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis during the catalyzed reaction. Acta Crystallogr.,Sect.D, 68, 2012
|
|
6HIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hiv by Molmil](/molmil-images/mine/6hiv) | Cryo-EM structure of the Trypanosoma brucei mitochondrial ribosome - This entry contains the complete mitoribosome | 分子名称: | 12S rRNA, 50S ribosomal protein L13, putative, ... | 著者 | Ramrath, D.J.F, Niemann, M, Leibundgut, M, Bieri, P, Prange, C, Horn, E.K, Leitner, A, Boerhringer, D, Schneider, A, Ban, N. | 登録日 | 2018-08-31 | 公開日 | 2018-10-03 | 最終更新日 | 2018-11-07 | 実験手法 | ELECTRON MICROSCOPY (7.8 Å) | 主引用文献 | Evolutionary shift toward protein-based architecture in trypanosomal mitochondrial ribosomes. Science, 362, 2018
|
|
4FAY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fay by Molmil](/molmil-images/mine/4fay) | Crystal structure of a trimeric bacterial microcompartment shell protein PduB with glycerol metabolites | 分子名称: | ACETATE ION, GLYCEROL, Microcompartments protein | 著者 | Pang, A.H, Prentice, M.B, Pickersgill, R.W. | 登録日 | 2012-05-22 | 公開日 | 2012-11-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Substrate channels revealed in the trimeric Lactobacillus reuteri bacterial microcompartment shell protein PduB. Acta Crystallogr.,Sect.D, 68, 2012
|
|
4H6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h6o by Molmil](/molmil-images/mine/4h6o) | Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole | 分子名称: | 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase | 著者 | Wawrzak, Z, Hargrove, T.Y, Pollastri, M.P, Lepesheva, G.I. | 登録日 | 2012-09-19 | 公開日 | 2013-03-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth. J.Med.Chem., 56, 2013
|
|
5SDK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sdk by Molmil](/molmil-images/mine/5sdk) | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z416341642 | 分子名称: | (2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | 著者 | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | 登録日 | 2022-01-20 | 公開日 | 2022-02-09 | 実験手法 | X-RAY DIFFRACTION (1.977 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
|
|
5RKE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rke by Molmil](/molmil-images/mine/5rke) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z906021418 | 分子名称: | 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, PH-interacting protein | 著者 | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | 登録日 | 2020-06-02 | 公開日 | 2020-06-17 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.291 Å) | 主引用文献 | PanDDA analysis group deposition of ground-state model To Be Published
|
|
7H1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7h1j by Molmil](/molmil-images/mine/7h1j) | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z68299550 | 分子名称: | 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... | 著者 | Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2024-04-03 | 公開日 | 2024-05-08 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
|
|
4YUE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yue by Molmil](/molmil-images/mine/4yue) | Mouse IL-2 Bound to S4B6 Fab Fragment | 分子名称: | GLYCEROL, Interleukin-2, S4B6 Fab heavy chain, ... | 著者 | Spangler, J.B, Jude, K.M, Garcia, K.C. | 登録日 | 2015-03-18 | 公開日 | 2015-07-01 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.194 Å) | 主引用文献 | Antibodies to Interleukin-2 Elicit Selective T Cell Subset Potentiation through Distinct Conformational Mechanisms. Immunity, 42, 2015
|
|
5Q1R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5q1r by Molmil](/molmil-images/mine/5q1r) | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000291a | 分子名称: | 3-(azepan-1-ylmethyl)-1~{H}-indole, DNA cross-link repair 1A protein, MALONATE ION, ... | 著者 | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | 登録日 | 2017-05-15 | 公開日 | 2018-08-08 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
|
|
7GPC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7gpc by Molmil](/molmil-images/mine/7gpc) | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57328552 | 分子名称: | 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol, DIMETHYL SULFOXIDE, Protease 3C | 著者 | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-24 | 公開日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
|
|
7GPM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7gpm by Molmil](/molmil-images/mine/7gpm) | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z979742720 | 分子名称: | 5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole, DIMETHYL SULFOXIDE, Protease 3C | 著者 | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-24 | 公開日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
|
|
7GPD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7gpd by Molmil](/molmil-images/mine/7gpd) | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57472297 | 分子名称: | 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, Protease 3C | 著者 | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-24 | 公開日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
|
|
7H2K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7h2k by Molmil](/molmil-images/mine/7h2k) | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z18769001 | 分子名称: | (2S)-2-(2-cyanophenoxy)propanamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... | 著者 | Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2024-04-03 | 公開日 | 2024-05-08 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.595 Å) | 主引用文献 | PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
|
|
7G9L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7g9l by Molmil](/molmil-images/mine/7g9l) | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z111782404 | 分子名称: | (2S)-2-[([1,1'-biphenyl]-4-yl)oxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ... | 著者 | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2023-07-03 | 公開日 | 2023-07-26 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.541 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
|
|