8D89
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d89 by Molmil](/molmil-images/mine/8d89) | Crystal structure of a novel GH5 enzyme retrieved from capybara gut metagenome | 分子名称: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ACETATE ION, CHLORIDE ION, ... | 著者 | Martins, M.P, Morais, M.A.B, Murakami, M.T. | 登録日 | 2022-06-08 | 公開日 | 2022-11-02 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Glycoside hydrolase subfamily GH5_57 features a highly redesigned catalytic interface to process complex hetero-beta-mannans. Acta Crystallogr D Struct Biol, 78, 2022
|
|
3UO5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uo5 by Molmil](/molmil-images/mine/3uo5) | Aurora A in complex with YL1-038-31 | 分子名称: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Serine/Threonine-Protein Kinase 6 | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.7012 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UOD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uod by Molmil](/molmil-images/mine/3uod) | Aurora A in complex with RPM1693 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A, ... | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.5002 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UO6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uo6 by Molmil](/molmil-images/mine/3uo6) | Aurora A in complex with YL5-083 | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8002 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UOJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uoj by Molmil](/molmil-images/mine/3uoj) | Aurora A in complex with RPM1715 | 分子名称: | 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9003 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UP2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3up2 by Molmil](/molmil-images/mine/3up2) | Aurora A in complex with RPM1686 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-17 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.3001 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UNZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3unz by Molmil](/molmil-images/mine/3unz) | Aurora A in Complex with RPM1679 | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UOH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uoh by Molmil](/molmil-images/mine/3uoh) | Aurora A in complex with RPM1722 | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8002 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UOK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uok by Molmil](/molmil-images/mine/3uok) | Aurora A in complex with YL5-81-1 | 分子名称: | 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9506 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UOL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uol by Molmil](/molmil-images/mine/3uol) | Aurora A in complex with SO2-162 | 分子名称: | 1,2-ETHANEDIOL, Aurora kinase A, N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UO4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uo4 by Molmil](/molmil-images/mine/3uo4) | Aurora A in complex with RPM1680 | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
4KD1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kd1 by Molmil](/molmil-images/mine/4kd1) | CDK2 in complex with Dinaciclib | 分子名称: | 1,2-ETHANEDIOL, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2 | 著者 | Martin, M.P, Schonbrunn, E. | 登録日 | 2013-04-24 | 公開日 | 2013-09-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
|
|
4KCX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kcx by Molmil](/molmil-images/mine/4kcx) | BRDT in complex with Dinaciclib | 分子名称: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Bromodomain testis-specific protein, CHLORIDE ION | 著者 | Martin, M.P, Schonbrunn, E. | 登録日 | 2013-04-24 | 公開日 | 2013-09-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
|
|
7PX5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7px5 by Molmil](/molmil-images/mine/7px5) | ATAD2 in complex with 1-Methyl-2-quinolone | 分子名称: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ... | 著者 | Martin, M.P, Noble, M.E.N. | 登録日 | 2021-10-07 | 公開日 | 2022-11-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Exiting the tunnel of uncertainty: crystal soak to validated hit. Acta Crystallogr D Struct Biol, 78, 2022
|
|
7JVI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jvi by Molmil](/molmil-images/mine/7jvi) | Crystal structure of a beta-helix domain retrieved from capybara gut metagenome | 分子名称: | Beta-helix domain, CALCIUM ION | 著者 | Martins, M.P, Genoroso, W.C, Domingues, M.N, Persinoti, G.F, Morais, M.A.B, Murakami, M.T. | 登録日 | 2020-08-21 | 公開日 | 2021-09-08 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Gut microbiome of the largest living rodent harbors unprecedented enzymatic systems to degrade plant polysaccharides. Nat Commun, 13, 2022
|
|
5LRQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lrq by Molmil](/molmil-images/mine/5lrq) | BRD4 in complex with ERK5 inhibitor XMD8-92 | 分子名称: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | 著者 | Martin, M.P, Noble, M.E.M. | 登録日 | 2016-08-19 | 公開日 | 2017-08-30 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4. Eur.J.Med.Chem., 178, 2019
|
|
3TWJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3twj by Molmil](/molmil-images/mine/3twj) | Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 | 分子名称: | 1,2-ETHANEDIOL, 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-09-21 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | RKI-1447 Is a Potent Inhibitor of the Rho-Associated ROCK Kinases with Anti-Invasive and Antitumor Activities in Breast Cancer. Cancer Res., 72, 2012
|
|
3TV7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tv7 by Molmil](/molmil-images/mine/3tv7) | Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342 | 分子名称: | 1,2-ETHANEDIOL, 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-09-19 | 公開日 | 2012-02-15 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2). Medchemcomm, 3, 2012
|
|
3UNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3unk by Molmil](/molmil-images/mine/3unk) | CDK2 in complex with inhibitor YL5-083 | 分子名称: | 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION | 著者 | Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E. | 登録日 | 2011-11-15 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UP7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3up7 by Molmil](/molmil-images/mine/3up7) | Aurora A in complex with YL1-038-09 | 分子名称: | 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-17 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
|
|
3UNJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3unj by Molmil](/molmil-images/mine/3unj) | CDK2 in complex with inhibitor YL1-038-31 | 分子名称: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION | 著者 | Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E. | 登録日 | 2011-11-15 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.9001 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3V8S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v8s by Molmil](/molmil-images/mine/3v8s) | |
4EZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ez7 by Molmil](/molmil-images/mine/4ez7) | CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid | 分子名称: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cyclin-dependent kinase 2, ... | 著者 | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-05-02 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | 主引用文献 | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
4ERW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4erw by Molmil](/molmil-images/mine/4erw) | CDK2 in complex with staurosporine | 分子名称: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, STAUROSPORINE | 著者 | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-04-20 | 公開日 | 2012-08-22 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
4DED
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ded by Molmil](/molmil-images/mine/4ded) | Aurora A in complex with YL1-038-21 | 分子名称: | 1,2-ETHANEDIOL, 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-01-20 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
|
|