4L2G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l2g by Molmil](/molmil-images/mine/4l2g) | Tankyrase 2 in complex with 6- fluoro flavone | 分子名称: | 6-fluoro-2-phenyl-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Narwal, M, Haikarainen, T, Lehtio, L. | 登録日 | 2013-06-04 | 公開日 | 2013-10-30 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity. J.Med.Chem., 56, 2013
|
|
7KLL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kll by Molmil](/molmil-images/mine/7kll) | Human Arginase1 Complexed with Inhibitor Compound 18 | 分子名称: | 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L. | 登録日 | 2020-10-30 | 公開日 | 2021-09-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology. Acs Med.Chem.Lett., 12, 2021
|
|
7KLM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7klm by Molmil](/molmil-images/mine/7klm) | Human Arginase1 Complexed with Inhibitor Compound 24a | 分子名称: | 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L. | 登録日 | 2020-10-30 | 公開日 | 2021-09-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology. Acs Med.Chem.Lett., 12, 2021
|
|
4KZL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kzl by Molmil](/molmil-images/mine/4kzl) | Crystal structure of human tankyrase 2 in complex with 4'-fluoro flavone | 分子名称: | 2-(4-fluorophenyl)-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | 著者 | Narwal, M, Haikarainen, T, Lehtio, L. | 登録日 | 2013-05-30 | 公開日 | 2013-10-30 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity. J.Med.Chem., 56, 2013
|
|
7KLK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7klk by Molmil](/molmil-images/mine/7klk) | Human Arginase1 Complexed with Inhibitor Compound 3a | 分子名称: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, ... | 著者 | Palte, R.L. | 登録日 | 2020-10-30 | 公開日 | 2021-09-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | 主引用文献 | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology. Acs Med.Chem.Lett., 12, 2021
|
|
4L0S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l0s by Molmil](/molmil-images/mine/4l0s) | Tankyrase 2 in complex with 4'-cyano flavone | 分子名称: | 4-(4-oxo-4H-chromen-2-yl)benzonitrile, GLYCEROL, SULFATE ION, ... | 著者 | Narwal, M, Haikarainen, T, Lehtio, L. | 登録日 | 2013-06-01 | 公開日 | 2013-10-30 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity. J.Med.Chem., 56, 2013
|
|
4L10
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l10 by Molmil](/molmil-images/mine/4l10) | Tankyrase 2 in complex with 4'-methoxy flavone | 分子名称: | 2-(4-methoxyphenyl)-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | 著者 | Narwal, M, Haikarainen, T, Lehtio, L. | 登録日 | 2013-06-01 | 公開日 | 2013-10-30 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity. J.Med.Chem., 56, 2013
|
|
7L1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l1j by Molmil](/molmil-images/mine/7l1j) | |
3P6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3p6d by Molmil](/molmil-images/mine/3p6d) | |
4L7S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l7s by Molmil](/molmil-images/mine/4l7s) | Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor | 分子名称: | SULFATE ION, Tyrosine-protein kinase ITK/TSK, trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol | 著者 | Somers, D.O. | 登録日 | 2013-06-14 | 公開日 | 2014-01-22 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Identification of a Novel and Selective Series of Itk Inhibitors via a Template-Hopping Strategy. ACS Med Chem Lett, 4, 2013
|
|
6CBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cbo by Molmil](/molmil-images/mine/6cbo) | X-ray structure of GenB1 from micromonospora echinospora in complex with neamine and PLP (as the external aldimine) | 分子名称: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside, 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ... | 著者 | Dow, G.T, Thoden, J.B, Holden, H.M. | 登録日 | 2018-02-03 | 公開日 | 2018-02-21 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | The three-dimensional structure of NeoB: An aminotransferase involved in the biosynthesis of neomycin. Protein Sci., 27, 2018
|
|
6CEZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cez by Molmil](/molmil-images/mine/6cez) | |
6EXQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6exq by Molmil](/molmil-images/mine/6exq) | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | 分子名称: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | 著者 | Dietzel, U, Kisker, C. | 登録日 | 2017-11-08 | 公開日 | 2018-04-11 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
|
|
3OLD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3old by Molmil](/molmil-images/mine/3old) | Crystal structure of alpha-amylase in complex with acarviostatin I03 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, ... | 著者 | Qin, X, Ren, L. | 登録日 | 2010-08-26 | 公開日 | 2011-04-13 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes J.Struct.Biol., 174, 2011
|
|
6F06
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f06 by Molmil](/molmil-images/mine/6f06) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | 分子名称: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2017-11-17 | 公開日 | 2018-04-11 | 最終更新日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
|
|
3OMU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3omu by Molmil](/molmil-images/mine/3omu) | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a thienopyrimidine derivative | 分子名称: | 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, Heat shock protein 83 | 著者 | Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | 登録日 | 2010-08-27 | 公開日 | 2010-10-27 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design. PLoS Negl Trop Dis, 7, 2013
|
|
6FJM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fjm by Molmil](/molmil-images/mine/6fjm) | tubulin-Disorazole Z complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Disorazole Z, ... | 著者 | Menchon, G, Prota, A.E, Lucena Agell, D, Bucher, P, Jansen, R, Irschik, H, Mueller, R, Paterson, I, Diaz, J.F, Altmann, K.-H, Steinmetz, M.O. | 登録日 | 2018-01-22 | 公開日 | 2018-05-30 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | A fluorescence anisotropy assay to discover and characterize ligands targeting the maytansine site of tubulin. Nat Commun, 9, 2018
|
|
4NNI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nni by Molmil](/molmil-images/mine/4nni) | Structural basis for targeting the ribosomal protein S1 of Mycobacterium tuberculosis by pyrazinamide | 分子名称: | 30S ribosomal protein S1, PYRAZINE-2-CARBOXYLIC ACID | 著者 | Yang, J, Liu, Y, Cai, Q, Lin, D. | 登録日 | 2013-11-18 | 公開日 | 2014-12-24 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Structural basis for targeting the ribosomal protein S1 of Mycobacterium tuberculosis by pyrazinamide. Mol.Microbiol., 95, 2015
|
|
4NXO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nxo by Molmil](/molmil-images/mine/4nxo) | Crystal Structure of Insulin Degrading Enzyme in complex with BDM44768 | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Liang, W.G, Deprez, R, Deprez, B, Tang, W. | 登録日 | 2013-12-09 | 公開日 | 2015-10-07 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | 主引用文献 | Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice. Nat Commun, 6, 2015
|
|
6ETG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6etg by Molmil](/molmil-images/mine/6etg) | Crystal structure of KDM4D with tetrazolhydrazide compound 6 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-26 | 公開日 | 2019-02-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.279 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
|
|
4NOG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nog by Molmil](/molmil-images/mine/4nog) | Crystal structure of a putative ornithine aminotransferase from Toxoplasma gondii ME49 in complex with pyrodoxal-5'-phosphate | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | 著者 | Filippova, E.V, Halavaty, A, Ruan, J, Shuvalova, L, Flores, K, Dubrovska, I, Ngo, H, Shanmugam, D, Roos, D, Anderson, W.F, Center for Structural Genomics of Infectious Diseases, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2013-11-19 | 公開日 | 2013-12-04 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii . Front Cell Infect Microbiol, 8, 2018
|
|
4CSY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4csy by Molmil](/molmil-images/mine/4csy) | E-selectin lectin, EGF-like and two SCR domains complexed with Sialyl Lewis X | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, E-SELECTIN, ... | 著者 | Preston, R.C, Jakob, R.P, Binder, F.P.C, Sager, C.P, Ernst, B, Maier, T. | 登録日 | 2014-03-11 | 公開日 | 2014-09-24 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | E-Selectin Ligand Complexes Adopt an Extended High-Affinity Conformation. J.Mol.Cell.Biol., 8, 2016
|
|
6BM7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bm7 by Molmil](/molmil-images/mine/6bm7) | Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer in complex with pyrimidineamine inhibitor UTSAM568 | 分子名称: | 1,4-DIAMINOBUTANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium, ... | 著者 | Volkov, O.A, Chen, Z, Phillips, M.A. | 登録日 | 2017-11-13 | 公開日 | 2018-01-03 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.98 Å) | 主引用文献 | Species-Selective Pyrimidineamine Inhibitors of Trypanosoma brucei S-Adenosylmethionine Decarboxylase. J. Med. Chem., 61, 2018
|
|
4O1X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4o1x by Molmil](/molmil-images/mine/4o1x) | |
6BPY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bpy by Molmil](/molmil-images/mine/6bpy) | Aspergillus fumigatus Thioredoxin Reductase | 分子名称: | ACETATE ION, D-MALATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Marshall, A.C, Bruning, J.B. | 登録日 | 2017-11-27 | 公開日 | 2019-01-09 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.201 Å) | 主引用文献 | Structure, Mechanism, and Inhibition ofAspergillus fumigatusThioredoxin Reductase. Antimicrob.Agents Chemother., 63, 2019
|
|