4UBK
| KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 7.40 MGy at 100K | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 | Authors: | Jackson, C.J, Carr, P.D, Weik, M, Huber, T, Meirelles, T, Correy, G. | Deposit date: | 2014-08-13 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography Structure, 24, 2016
|
|
4UBJ
| KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 5.55 MGy at 100K | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 | Authors: | Jackson, C.J, Carr, P.D, Weik, M, Huber, T, Meirelles, T, Correy, G. | Deposit date: | 2014-08-13 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography Structure, 24, 2016
|
|
4UBM
| KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 11.11 MGy at 100K | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 | Authors: | Jackson, C.J, Carr, P.D, Weik, M, Huber, T, Meirelles, T, Correy, G. | Deposit date: | 2014-08-13 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography Structure, 24, 2016
|
|
4MD1
| Orange species of bacteriorhodopsin from Halobacterium salinarum | Descriptor: | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, ... | Authors: | Borshchevskiy, V, Erofeev, I, Round, E, Weik, M, Ishchenko, A, Gushchin, I, Mishin, A, Bueldt, G, Gordeliy, V. | Deposit date: | 2013-08-22 | Release date: | 2014-10-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Low-dose X-ray radiation induces structural alterations in proteins. Acta Crystallogr.,Sect.D, 70, 2014
|
|
4MD2
| Ground state of bacteriorhodopsin from Halobacterium salinarum | Descriptor: | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, ... | Authors: | Borshchevskiy, V, Erofeev, I, Round, E, Weik, M, Ishchenko, A, Gushchin, I, Mishin, A, Bueldt, G, Gordeliy, V. | Deposit date: | 2013-08-22 | Release date: | 2014-10-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Low-dose X-ray radiation induces structural alterations in proteins. Acta Crystallogr.,Sect.D, 70, 2014
|
|
4K5Y
| Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist CP-376395 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine, ... | Authors: | Hollenstein, K, Kean, J, Bortolato, A, Cheng, R.K.Y, Dore, A.S, Jazayeri, A, Cooke, R.M, Weir, M, Marshall, F.H. | Deposit date: | 2013-04-15 | Release date: | 2013-07-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.977 Å) | Cite: | Structure of class B GPCR corticotropin-releasing factor receptor 1. Nature, 499, 2013
|
|
2KTT
| Solution Structure of a Covalently Bound Pyrrolo[2,1-c][1,4]benzodiazepine-Benzimidazole Hybrid to a 10mer DNA Duplex | Descriptor: | (11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 5'-D(*AP*AP*CP*AP*AP*TP*TP*GP*TP*T)-3' | Authors: | Rettig, M, Weingarth, M, Langel, W, Kamal, A, Kumar, P.P, Weisz, K. | Deposit date: | 2010-02-08 | Release date: | 2010-03-09 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structure of a covalently bound pyrrolo[2,1-c][1,4]benzodiazepine-benzimidazole hybrid to a 10mer DNA duplex. Biochemistry, 48, 2009
|
|
6EUE
| Rivastigmine analogue bound to Tc ACHE. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, PENTAETHYLENE GLYCOL | Authors: | De la Mora, E, Brazzolotto, X, Dighe, S.N, Silman, I, Weik, M, Ross, B. | Deposit date: | 2017-10-30 | Release date: | 2018-11-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Rivastigmine and metabolite analogues with putative Alzheimer's disease-modifying properties in a Caenorhabditis elegans model Commun Chem, 2019
|
|
6EZG
| Torpedo californica AChE in complex with indolic multi-target directed ligand | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | Deposit date: | 2017-11-15 | Release date: | 2018-11-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase. Eur J Med Chem, 162, 2018
|
|
6FLD
| Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 1 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, ... | Authors: | De la Mora, E, Santoni, G, de Souza, J, Sussman, J, Silman, I, Baati, R, Weik, M, Nachon, F. | Deposit date: | 2018-01-25 | Release date: | 2018-08-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
|
|
6FQN
| Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol, ... | Authors: | De la Mora, E, Santoni, G, de Souza, J, Sussman, J, Silman, I, Baati, R, Weik, M, Nachon, F. | Deposit date: | 2018-02-14 | Release date: | 2018-08-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.30002666 Å) | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
|
|
1OWK
| Substituted 2-Naphthamidine Inhibitors of Urokinase | Descriptor: | 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L. | Deposit date: | 2003-03-28 | Release date: | 2003-09-30 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution. J.Med.Chem., 47, 2004
|
|
1OWJ
| Substituted 2-Naphthamidine Inhibitors of Urokinase | Descriptor: | 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L. | Deposit date: | 2003-03-28 | Release date: | 2003-09-30 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution. J.Med.Chem., 47, 2004
|
|
6E4D
| Atomic structure of Mycobacterium tuberculosis DppA | Descriptor: | Periplasmic dipeptide-binding lipoprotein DPPA, VAL-VAL-VAL-ALA | Authors: | Ko, Y, Mitra, A, Niederweis, M, Cingolani, G. | Deposit date: | 2018-07-17 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.252 Å) | Cite: | Heme and hemoglobin utilization by Mycobacterium tuberculosis. Nat Commun, 10, 2019
|
|
6E3D
| Atomic structure of Mycobacterium tuberculosis DppA | Descriptor: | Periplasmic dipeptide-binding lipoprotein DPPA, tetra-peptide picked up from the expression host | Authors: | Ko, Y, Mitra, A, Niederweis, M, Cingolani, G. | Deposit date: | 2018-07-13 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.271 Å) | Cite: | Heme and hemoglobin utilization by Mycobacterium tuberculosis. Nat Commun, 10, 2019
|
|
1OWH
| Substituted 2-Naphthamidine Inhibitors of Urokinase | Descriptor: | 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-NAPHTHAMIDE, SULFATE ION, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L. | Deposit date: | 2003-03-28 | Release date: | 2003-09-30 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution. J.Med.Chem., 47, 2004
|
|
1OWI
| Substituted 2-Naphthamidine Inhibitors of Urokinase | Descriptor: | 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L. | Deposit date: | 2003-03-28 | Release date: | 2003-09-30 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution. J.Med.Chem., 47, 2004
|
|
1OWE
| Substituted 2-Naphthamidine inhibitors of urokinase | Descriptor: | 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE, SULFATE ION, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L. | Deposit date: | 2003-03-28 | Release date: | 2003-09-30 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution. J.Med.Chem., 47, 2004
|
|
6G4M
| Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 1 | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | Deposit date: | 2018-03-28 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
|
|
6G4O
| Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 1 | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | Deposit date: | 2018-03-28 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
|
|
6EZH
| Torpedo californica AChE in complex with indolic multi-target directed ligand | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | Deposit date: | 2017-11-15 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase. Eur J Med Chem, 162, 2018
|
|
1OWD
| Substituted 2-Naphthamidine inhibitors of urokinase | Descriptor: | 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L. | Deposit date: | 2003-03-28 | Release date: | 2003-09-30 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution. J.Med.Chem., 47, 2004
|
|
6G4N
| Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol, Acetylcholinesterase, ... | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | Deposit date: | 2018-03-28 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
|
|
1SQO
| Substituted 2-Naphthamidine Inhibitors of Urokinase | Descriptor: | 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE, SULFATE ION, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Geyer, A, McClellan, W.J, Rockway, T.W, Weitzberg, M, Zhao, X, Mantei, R, Stewart, K, Nienaber, V, Klinghofer, V, Giranda, V.L. | Deposit date: | 2004-03-19 | Release date: | 2004-04-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors. Bioorg.Med.Chem.Lett., 14, 2004
|
|
1SQT
| Substituted 2-Naphthamidine Inhibitors of Urokinase | Descriptor: | 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHALENE-2-CARBOXIMIDAMIDE, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Geyer, A, McClellan, W.J, Rockway, T.W, Weitzberg, M, Zhang, X, Mantei, R, Stewart, K, Nienaber, V, Klinghofer, V, Giranda, V.L. | Deposit date: | 2004-03-19 | Release date: | 2004-04-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors. Bioorg.Med.Chem.Lett., 14, 2004
|
|