5QTV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qtv by Molmil](/molmil-images/mine/5qtv) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | 著者 | Sheriff, S. | 登録日 | 2019-11-13 | 公開日 | 2020-01-29 | 最終更新日 | 2021-05-12 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5QTX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qtx by Molmil](/molmil-images/mine/5qtx) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | 著者 | Sheriff, S. | 登録日 | 2019-11-13 | 公開日 | 2020-01-29 | 最終更新日 | 2021-05-12 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5QTY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qty by Molmil](/molmil-images/mine/5qty) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | 著者 | Sheriff, S. | 登録日 | 2019-11-13 | 公開日 | 2020-01-29 | 最終更新日 | 2021-05-12 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
3HQY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hqy by Molmil](/molmil-images/mine/3hqy) | Discovery of novel inhibitors of PDE10A | 分子名称: | 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline, MAGNESIUM ION, SULFATE ION, ... | 著者 | Pandit, J, Marr, E.S. | 登録日 | 2009-06-08 | 公開日 | 2009-08-04 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia J.Med.Chem., 52, 2009
|
|
3HQW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hqw by Molmil](/molmil-images/mine/3hqw) | Discovery of novel inhibitors of PDE10A | 分子名称: | 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole, MAGNESIUM ION, ZINC ION, ... | 著者 | Pandit, J, Marr, E.S. | 登録日 | 2009-06-08 | 公開日 | 2009-08-04 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia J.Med.Chem., 52, 2009
|
|
3JSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3jsw by Molmil](/molmil-images/mine/3jsw) | Human PDE9 in complex with selective inhibitor | 分子名称: | 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2009-09-11 | 公開日 | 2009-12-01 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Identification of a Brain Penetrant PDE9A Inhibitor Utilizing Prospective Design and Chemical Enablement as a Rapid Lead Optimization Strategy. J.Med.Chem., 52, 2009
|
|
3HR1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hr1 by Molmil](/molmil-images/mine/3hr1) | Discovery of novel inhibitors of PDE10A | 分子名称: | 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline, MAGNESIUM ION, SULFATE ION, ... | 著者 | Pandit, J, Marr, E.S. | 登録日 | 2009-06-08 | 公開日 | 2009-08-04 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia J.Med.Chem., 52, 2009
|
|
3I6C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i6c by Molmil](/molmil-images/mine/3i6c) | |
3QPP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qpp by Molmil](/molmil-images/mine/3qpp) | Structure of PDE10-inhibitor complex | 分子名称: | 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | 著者 | Pandit, J, Marr, E.S. | 登録日 | 2011-02-14 | 公開日 | 2011-06-15 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia. J.Med.Chem., 54, 2011
|
|
3QPO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qpo by Molmil](/molmil-images/mine/3qpo) | Structure of PDE10-inhibitor complex | 分子名称: | 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ... | 著者 | Pandit, J, Marr, E.S. | 登録日 | 2011-02-14 | 公開日 | 2011-06-15 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia. J.Med.Chem., 54, 2011
|
|
3QPN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qpn by Molmil](/molmil-images/mine/3qpn) | Structure of PDE10-inhibitor complex | 分子名称: | 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ... | 著者 | Pandit, J, Marr, E.S. | 登録日 | 2011-02-14 | 公開日 | 2011-06-15 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia. J.Med.Chem., 54, 2011
|
|
5TFT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tft by Molmil](/molmil-images/mine/5tft) | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | 分子名称: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Hsu, M.H, Johnson, E.F. | 登録日 | 2016-09-26 | 公開日 | 2017-01-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
|
|
5TFU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tfu by Molmil](/molmil-images/mine/5tfu) | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | 分子名称: | (4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Hsu, M.H, Johnson, E.F. | 登録日 | 2016-09-26 | 公開日 | 2017-01-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
|
|
5T1W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t1w by Molmil](/molmil-images/mine/5t1w) | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, CHLORIDE ION, ... | 著者 | Parris, K.D, Vajdos, F. | 登録日 | 2016-08-22 | 公開日 | 2017-01-11 | 最終更新日 | 2017-01-25 | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
|
|
5T1U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t1u by Molmil](/molmil-images/mine/5t1u) | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | 分子名称: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, 1,2-ETHANEDIOL, Beta-secretase 1, ... | 著者 | Parris, K.D, Vajdos, F. | 登録日 | 2016-08-22 | 公開日 | 2017-01-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
|
|
4G2L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g2l by Molmil](/molmil-images/mine/4g2l) | Human PDE9 in complex with selective compound | 分子名称: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2012-07-12 | 公開日 | 2013-05-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
|
|
4G2J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g2j by Molmil](/molmil-images/mine/4g2j) | Human pde9 in complex with selective compound | 分子名称: | 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2012-07-12 | 公開日 | 2013-05-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
|
|
4GDY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gdy by Molmil](/molmil-images/mine/4gdy) | Kynurenine Aminotransferase II inhibitors | 分子名称: | (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | 著者 | Pandit, J. | 登録日 | 2012-08-01 | 公開日 | 2012-08-29 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | 主引用文献 | Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics MEDCHEMCOMM, 2012
|
|
2MYP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2myp by Molmil](/molmil-images/mine/2myp) | |
2MYT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2myt by Molmil](/molmil-images/mine/2myt) | |
2MYU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2myu by Molmil](/molmil-images/mine/2myu) | An arsenate reductase in oxidized state | 分子名称: | Glutaredoxin arsenate reductase | 著者 | Jin, C, Hu, C, Hu, Y. | 登録日 | 2015-01-30 | 公開日 | 2015-08-05 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | A Hybrid Mechanism for the Synechocystis Arsenate Reductase Revealed by Structural Snapshots during Arsenate Reduction. J.Biol.Chem., 290, 2015
|
|
6PWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pwc by Molmil](/molmil-images/mine/6pwc) | A complex structure of arrestin-2 bound to neurotensin receptor 1 | 分子名称: | Beta-arrestin-1, Fab30 heavy chain, Fab30 light chain, ... | 著者 | Yin, W, Li, Z, Jin, M, Yin, Y.-L, de Waal, P.W, Pal, K, Gao, X, He, Y, Gao, J, Wang, X, Zhang, Y, Zhou, H, Melcher, K, Jiang, Y, Cong, Y, Zhou, X.E, Yu, X, Xu, H.E. | 登録日 | 2019-07-22 | 公開日 | 2019-12-04 | 最終更新日 | 2020-01-08 | 実験手法 | ELECTRON MICROSCOPY (4.9 Å) | 主引用文献 | A complex structure of arrestin-2 bound to a G protein-coupled receptor. Cell Res., 29, 2019
|
|
2MYN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2myn by Molmil](/molmil-images/mine/2myn) | An arsenate reductase in reduced state | 分子名称: | Glutaredoxin arsenate reductase | 著者 | Jin, C, Yu, C, Hu, C, Hu, Y. | 登録日 | 2015-01-30 | 公開日 | 2015-08-05 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | A Hybrid Mechanism for the Synechocystis Arsenate Reductase Revealed by Structural Snapshots during Arsenate Reduction. J.Biol.Chem., 290, 2015
|
|
8XEP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xep by Molmil](/molmil-images/mine/8xep) | Crystal structure of a Legionella pneumophila type IV effector in complex with ubiquitin | 分子名称: | SULFATE ION, Type IV effector MavL, Ubiquitin | 著者 | Tan, J.X, Wang, X.F, Zhou, Y, Zhu, Y.Q. | 登録日 | 2023-12-12 | 公開日 | 2024-05-01 | 最終更新日 | 2024-07-24 | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | 主引用文献 | Legionella effector LnaB is a phosphoryl AMPylase that impairs phosphosignalling. Nature, 631, 2024
|
|
6OMM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6omm by Molmil](/molmil-images/mine/6omm) | Cryo-EM structure of formyl peptide receptor 2/lipoxin A4 receptor in complex with Gi | 分子名称: | CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | 著者 | Zhuang, Y, Liu, H, de Waal, P.W, Zhou, X.E, Wang, L, Meng, X, Zhao, G, Kang, Y, Melcher, K, Xu, H.E, Zhang, C. | 登録日 | 2019-04-19 | 公開日 | 2020-02-26 | 実験手法 | ELECTRON MICROSCOPY (3.17 Å) | 主引用文献 | Structure of formylpeptide receptor 2-Gicomplex reveals insights into ligand recognition and signaling. Nat Commun, 11, 2020
|
|