6F1X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f1x by Molmil](/molmil-images/mine/6f1x) | Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) | 分子名称: | 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | 著者 | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | 登録日 | 2017-11-23 | 公開日 | 2018-03-07 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
|
|
6F23
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f23 by Molmil](/molmil-images/mine/6f23) | Complex between MTH1 and compound 16 (a 4-amino-7-azaindole derivative) | 分子名称: | 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine, 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, ... | 著者 | Viklund, J, Tresaugues, L, Talagas, A, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | 登録日 | 2017-11-23 | 公開日 | 2018-03-07 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
|
|
6F20
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f20 by Molmil](/molmil-images/mine/6f20) | Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative) | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate, ... | 著者 | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | 登録日 | 2017-11-23 | 公開日 | 2018-03-07 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
|
|
6FL4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fl4 by Molmil](/molmil-images/mine/6fl4) | A. thaliana NUDT1 in complex with 8-oxo-dGTP | 分子名称: | 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Nudix hydrolase 1 | 著者 | Jemth, A.S, Scaletti-Hutchinson, E, Carter, M, Helleday, T, Stenmark, P. | 登録日 | 2018-01-25 | 公開日 | 2019-02-06 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Crystal Structure and Substrate Specificity of the 8-oxo-dGTP Hydrolase NUDT1 from Arabidopsis thaliana. Biochemistry, 58, 2019
|
|
6EQ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eq3 by Molmil](/molmil-images/mine/6eq3) | MTH1 in complex with fragment 9 | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol | 著者 | Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2017-10-12 | 公開日 | 2018-10-31 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.798 Å) | 主引用文献 | Ligand retargeting by binding site analogy. Eur.J.Med.Chem., 175, 2019
|
|
6EQ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eq5 by Molmil](/molmil-images/mine/6eq5) | MTH1 in complex with fragment 4 | 分子名称: | 1H-benzimidazol-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | 著者 | Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2017-10-12 | 公開日 | 2018-10-31 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | 主引用文献 | Ligand retargeting by binding site analogy. Eur.J.Med.Chem., 175, 2019
|
|
6DT3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dt3 by Molmil](/molmil-images/mine/6dt3) | 1.2 Angstrom Resolution Crystal Structure of Nucleoside Triphosphatase NudI from Klebsiella pneumoniae in Complex with HEPES | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Nucleoside triphosphatase NudI | 著者 | Minasov, G, Shuvalova, L, Pshenychnyi, S, Endres, M, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2018-06-15 | 公開日 | 2018-06-27 | 最終更新日 | 2023-06-14 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae. Microbiol Resour Announc, 12, 2023
|
|
6GLU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glu by Molmil](/molmil-images/mine/6glu) | Crystal structure of hMTH1 D120N in complex with LW14 in the presence of acetate | 分子名称: | 1~{H}-imidazo[4,5-b]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | hMTH1 D120N in complex with LW14 To Be Published
|
|
6GLF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glf by Molmil](/molmil-images/mine/6glf) | |
6GLL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gll by Molmil](/molmil-images/mine/6gll) | Crystal structure of hMTH1 N33A in complex with LW14 in the presence of acetate | 分子名称: | 1~{H}-imidazo[4,5-b]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.395 Å) | 主引用文献 | hMTH1 N33A in complex with LW14 To Be Published
|
|
6GLE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gle by Molmil](/molmil-images/mine/6gle) | Crystal structure of hMTH1 in complex with TH scaffold 1 in the presence of acetate | 分子名称: | 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.402 Å) | 主引用文献 | hMTH1 in complex with TH scaffold 1 To Be Published
|
|
6GLK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glk by Molmil](/molmil-images/mine/6glk) | |
6GLR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glr by Molmil](/molmil-images/mine/6glr) | Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the presence of acetate | 分子名称: | 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 実験手法 | X-RAY DIFFRACTION (1.601 Å) | 主引用文献 | hMTH1 N33G in complex with TH scaffold 1 To Be Published
|
|
6GLG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glg by Molmil](/molmil-images/mine/6glg) | Crystal structure of hMTH1 F27A in complex with LW14 in the presence of acetate | 分子名称: | 1~{H}-imidazo[4,5-b]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.313 Å) | 主引用文献 | hMTH1 F27A in complex with LW14 To Be Published
|
|
6GLM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glm by Molmil](/molmil-images/mine/6glm) | Crystal structure of hMTH1 N33A in complex with LW14 in the absence of acetate | 分子名称: | 1~{H}-imidazo[4,5-b]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | hMTH1 N33A in complex with LW14 To Be Published
|
|
6GLS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gls by Molmil](/molmil-images/mine/6gls) | Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the absence of acetate | 分子名称: | 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 実験手法 | X-RAY DIFFRACTION (1.501 Å) | 主引用文献 | hMTH1 N33G in complex with TH scaffold 1. To Be Published
|
|
6GLQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glq by Molmil](/molmil-images/mine/6glq) | Crystal structure of hMTH1 N33G in complex with LW14 in the absence of acetate | 分子名称: | 1~{H}-imidazo[4,5-b]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 実験手法 | X-RAY DIFFRACTION (1.601 Å) | 主引用文献 | hMTH1 N33G in complex with LW14. To Be Published
|
|
6GLJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glj by Molmil](/molmil-images/mine/6glj) | Crystal structure of hMTH1 F27A in complex with TH scaffold 1 in the absence of acetate | 分子名称: | 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | 登録日 | 2018-05-23 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.301 Å) | 主引用文献 | hMTH1 F27A in complex with TH scaffold 1. To Be Published
|
|
6GLO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6glo by Molmil](/molmil-images/mine/6glo) | |
5NGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ngt by Molmil](/molmil-images/mine/5ngt) | Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine, SULFATE ION | 著者 | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | 登録日 | 2017-03-20 | 公開日 | 2017-10-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space. J. Med. Chem., 60, 2017
|
|
5NHY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nhy by Molmil](/molmil-images/mine/5nhy) | BAY-707 in complex with MTH1 | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, SULFATE ION, ... | 著者 | Ellermann, M, Eheim, A, Giese, A, Bunse, S, Nowak-Reppel, K, Neuhaus, R, Weiske, J, Quanz, M, Glasauer, A, Meyer, H, Queisser, N, Irlbacher, H, Bader, B, Rahm, F, Viklund, J, Andersson, M, Ericsson, U, Ginman, T, Forsblom, R, Lindstrom, J, Silvander, C, Tresaugues, L, Gorjanacz, M. | 登録日 | 2017-03-22 | 公開日 | 2017-07-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Novel Class of Potent and Cellularly Active Inhibitors Devalidates MTH1 as Broad-Spectrum Cancer Target. ACS Chem. Biol., 12, 2017
|
|
5OTN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5otn by Molmil](/molmil-images/mine/5otn) | Crystal structure of zebrafish MTH1 in complex with O6-methyl-dGMP | 分子名称: | 1,2-ETHANEDIOL, 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE, CALCIUM ION, ... | 著者 | Gustafsson, R, Henriksson, L, Jemth, A.-S, Brautigam, L, Carreras Puigvert, J, Homan, E, Warpman Berglund, U, Helleday, T, Stenmark, P. | 登録日 | 2017-08-22 | 公開日 | 2018-09-05 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (0.99 Å) | 主引用文献 | MutT homologue 1 (MTH1) catalyzes the hydrolysis of mutagenic O6-methyl-dGTP. Nucleic Acids Res., 46, 2018
|
|
5NQR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nqr by Molmil](/molmil-images/mine/5nqr) | Potent inhibitors of NUDT5 silence hormone signaling in breast cancer | 分子名称: | 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione, ADP-sugar pyrophosphatase | 著者 | Carter, M, Stenmark, P. | 登録日 | 2017-04-21 | 公開日 | 2018-01-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Targeted NUDT5 inhibitors block hormone signaling in breast cancer cells. Nat Commun, 9, 2018
|
|
5QGS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qgs by Molmil](/molmil-images/mine/5qgs) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000476a | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea, ... | 著者 | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | 登録日 | 2018-05-15 | 公開日 | 2019-03-27 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|
5QH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qh6 by Molmil](/molmil-images/mine/5qh6) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000259a | 分子名称: | 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | 登録日 | 2018-05-15 | 公開日 | 2019-03-27 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
|
|