2KUH
| Halothane binds to druggable sites in calcium-calmodulin: Solution structure of halothane-CaM C-terminal domain | Descriptor: | 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE, CALCIUM ION, Calmodulin | Authors: | Juranic, N, Macura, S, Simeonov, M.V, Jones, K.A, Penheiter, A.R, Hock, T.J, Streiff, J.H. | Deposit date: | 2010-02-17 | Release date: | 2010-03-09 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Halothane binds to druggable sites in the [Ca2+]4-calmodulin (CaM) complex, but does not inhibit [Ca2+]4-CaM activation of kinase. J. Serb. Chem. Soc., 78, 2013
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2KUG
| Halothane binds to druggable sites in calcium-calmodulin: Solution Structure of halothane-CaM N-terminal domain | Descriptor: | 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE, CALCIUM ION, Calmodulin-1 | Authors: | Juranic, N, Macura, S, Simeonov, M.V, Jones, K.A, Penheiter, A.R, Hock, T.J, Streiff, J.H. | Deposit date: | 2010-02-17 | Release date: | 2010-03-09 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Halothane binds to druggable sites in the [Ca2+]4-calmodulin (CaM) complex, but does not inhibit [Ca2+]4-CaM activation of kinase. J. Serb. Chem. Soc., 78, 2013
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5U6I
| Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | Deposit date: | 2016-12-08 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity. J. Med. Chem., 60, 2017
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5I8A
| TrkA with (6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one | Descriptor: | (6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one, ACETATE ION, CHLORIDE ION, ... | Authors: | Su, H.P. | Deposit date: | 2016-02-18 | Release date: | 2017-08-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Potent, selective and orally bioavailable leucine-rich repeat kinase 2 (LRRK2) inhibitors. Bioorg. Med. Chem. Lett., 26, 2016
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5IVT
| Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium | Descriptor: | (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Su, H.P. | Deposit date: | 2016-03-21 | Release date: | 2016-05-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group. Acs Med.Chem.Lett., 7, 2016
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5IVS
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5IVR
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5IVQ
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7SSB
| Co-structure of PKG1 regulatory domain with compound 33 | Descriptor: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid, cGMP-dependent protein kinase 1 | Authors: | Fischmann, T.O. | Deposit date: | 2021-11-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha. J.Med.Chem., 65, 2022
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