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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | |
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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | |
2MYT
 | |
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
 | | 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
 | | 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
 | | 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
 | | 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
|
|
