7AWS
 
 | | Structure of SARS-CoV-2 Main Protease bound to TH-302. | | 分子名称: | 3C-like proteinase, 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine, CHLORIDE ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-11-09 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
5F2R
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMP-PCP | | 分子名称: | 78 kDa glucose-regulated protein, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | 登録日 | 2015-12-02 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
|
|
7AXM
 | | Structure of SARS-CoV-2 Main Protease bound to Pelitinib | | 分子名称: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-11-09 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
6V7O
 | |
5EXW
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ATP | | 分子名称: | 7-deazaadenosine-5'-triphosphate, 78 kDa glucose-regulated protein | | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | 登録日 | 2015-11-24 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
|
|
6VCJ
 | | Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen | | 分子名称: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, Dihydrofolate reductase, FOLIC ACID, ... | | 著者 | Pedersen, L.C, London, R.E, Gabel, S.A, Krahn, J.M, DeRose, E.F. | | 登録日 | 2019-12-21 | | 公開日 | 2020-10-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | The Structural Basis for Nonsteroidal Anti-Inflammatory Drug Inhibition of Human Dihydrofolate Reductase.
J.Med.Chem., 63, 2020
|
|
5F1X
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP | | 分子名称: | 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE | | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | 登録日 | 2015-11-30 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
|
|
7AQE
 | | Structure of SARS-CoV-2 Main Protease bound to UNC-2327 | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Guenther, S, Reinke, P, Meents, A. | | 登録日 | 2020-10-21 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
6VHO
 | |
7B4J
 | | Thermostable omega transaminase PjTA-R6 variant W58M/F86L/R417L engineered for asymmetric synthesis of enantiopure bulky amines | | 分子名称: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Aspartate aminotransferase family protein, SUCCINIC ACID | | 著者 | Capra, N, Rozeboom, H.J, Thunnissen, A.M.W.H, Janssen, D.B. | | 登録日 | 2020-12-02 | | 公開日 | 2021-09-01 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Computational Redesign of an omega-Transaminase from Pseudomonas jessenii for Asymmetric Synthesis of Enantiopure Bulky Amines.
Acs Catalysis, 11, 2021
|
|
7B4I
 | | Thermostable omega transaminase PjTA-R6 variant W58G engineered for asymmetric synthesis of enantiopure bulky amines | | 分子名称: | Aspartate aminotransferase family protein, PYRIDOXAL-5'-PHOSPHATE, SUCCINIC ACID | | 著者 | Capra, N, Rozeboom, H.J, Thunnissen, A.M.W.H, Janssen, D.B. | | 登録日 | 2020-12-02 | | 公開日 | 2021-09-01 | | 最終更新日 | 2021-09-22 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Computational Redesign of an omega-Transaminase from Pseudomonas jessenii for Asymmetric Synthesis of Enantiopure Bulky Amines.
Acs Catalysis, 11, 2021
|
|
7AIV
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide | | 分子名称: | 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide, Acetylcholinesterase | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2020-09-28 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
|
|
7AIT
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide | | 分子名称: | 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide, Acetylcholinesterase | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2020-09-28 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
|
|
7AIS
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide, Acetylcholinesterase, ... | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2020-09-28 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
|
|
6UR8
 | | CryoEM structure of human alpha4beta2 nicotinic acetylcholine receptor in complex with varenicline | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Chimera of soluble cytochrome b562 (BRIL) and neuronal acetylcholine receptor subunit alpha-4, Neuronal acetylcholine receptor subunit beta-2, ... | | 著者 | Alvarez, F.J.D, Mukherjee, S, Han, S, Ammirati, M, Kossiakoff, A.A. | | 登録日 | 2019-10-22 | | 公開日 | 2020-04-29 | | 最終更新日 | 2020-07-29 | | 実験手法 | ELECTRON MICROSCOPY (3.71 Å) | | 主引用文献 | Synthetic antibodies against BRIL as universal fiducial marks for single-particle cryoEM structure determination of membrane proteins.
Nat Commun, 11, 2020
|
|
7AIY
 | | Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | | 分子名称: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Cholinesterase | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2020-09-28 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.937 Å) | | 主引用文献 | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
|
|
7AIU
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide, Acetylcholinesterase, ... | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2020-09-28 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.996 Å) | | 主引用文献 | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
|
|
7AIW
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with (E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2020-09-28 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
|
|
5EY4
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ATP | | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 78 kDa glucose-regulated protein | | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | 登録日 | 2015-11-24 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
|
|
7AIX
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | | 分子名称: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Acetylcholinesterase, CHLORIDE ION, ... | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2020-09-28 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
|
|
1FRI
 | |
5F0X
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ADP and inorganic phosphate | | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYADENOSINE-5'-DIPHOSPHATE, 78 kDa glucose-regulated protein, ... | | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | 登録日 | 2015-11-28 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
|
|
7B0Z
 | |
5EX5
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ADP and inorganic phosphate | | 分子名称: | 7-deazaadenosine-5'-diphosphate, 78 kDa glucose-regulated protein, MAGNESIUM ION, ... | | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | 登録日 | 2015-11-23 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
|
|
7B0V
 | |
