5B7V
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![BU of 5b7v by Molmil](/molmil-images/mine/5b7v) | Human FGFR1 kinase in complex with CH5183284 | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone | Authors: | Fukami, T.A, Lukacs, C.M, Janson, C. | Deposit date: | 2016-06-09 | Release date: | 2016-06-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The fibroblast growth factor receptor genetic status as a potential predictor of the sensitivity to CH5183284/Debio 1347, a novel selective FGFR inhibitor Mol.Cancer Ther., 13, 2014
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6WL6
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![BU of 6wl6 by Molmil](/molmil-images/mine/6wl6) | Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(2R)-1-AMINO-4-METHYLPENTAN-2-YL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE | Descriptor: | 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one, Deoxyhypusine synthase | Authors: | Klein, M.G, Ambrus-Aikelin, G. | Deposit date: | 2020-04-18 | Release date: | 2020-08-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | New Series of Potent Allosteric Inhibitors of Deoxyhypusine Synthase. Acs Med.Chem.Lett., 11, 2020
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6WKZ
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![BU of 6wkz by Molmil](/molmil-images/mine/6wkz) | Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(1R)-2-AMINO-1-PHENYLETHYL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE | Descriptor: | 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one, Deoxyhypusine synthase | Authors: | Klein, M.G, Ambrus-Aikelin, G. | Deposit date: | 2020-04-17 | Release date: | 2020-08-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | New Series of Potent Allosteric Inhibitors of Deoxyhypusine Synthase. Acs Med.Chem.Lett., 11, 2020
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3VUC
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![BU of 3vuc by Molmil](/molmil-images/mine/3vuc) | Human renin in complex with compound 5 | Descriptor: | (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Matsui, Y, Hanzawa, H. | Deposit date: | 2012-06-26 | Release date: | 2013-05-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of DS-8108b, a Novel Orally Bioavailable Renin Inhibitor. Acs Med.Chem.Lett., 3, 2012
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3WIY
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![BU of 3wiy by Molmil](/molmil-images/mine/3wiy) | Crystal structure of Mcl-1 in complex with compound 10 | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | Deposit date: | 2013-09-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J.Med.Chem., 56, 2013
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3WIX
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![BU of 3wix by Molmil](/molmil-images/mine/3wix) | Crystal structure of Mcl-1 in complex with compound 4 | Descriptor: | 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | Deposit date: | 2013-09-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J.Med.Chem., 56, 2013
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3WIZ
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![BU of 3wiz by Molmil](/molmil-images/mine/3wiz) | Crystal structure of Bcl-xL in complex with compound 10 | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Bcl-2-like protein 1, PHOSPHATE ION | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | Deposit date: | 2013-09-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J.Med.Chem., 56, 2013
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3VSX
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![BU of 3vsx by Molmil](/molmil-images/mine/3vsx) | Human renin in complex with compound 18 | Descriptor: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2012-05-11 | Release date: | 2012-07-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VSW
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![BU of 3vsw by Molmil](/molmil-images/mine/3vsw) | Human renin in complex with compound 8 | Descriptor: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2012-05-11 | Release date: | 2012-07-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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1WSI
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![BU of 1wsi by Molmil](/molmil-images/mine/1wsi) | |
1WSJ
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![BU of 1wsj by Molmil](/molmil-images/mine/1wsj) | |
1WSH
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![BU of 1wsh by Molmil](/molmil-images/mine/1wsh) | |
3A7E
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![BU of 3a7e by Molmil](/molmil-images/mine/3a7e) | Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol | Descriptor: | 3,5-DINITROCATECHOL, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Tsuji, E. | Deposit date: | 2009-09-26 | Release date: | 2010-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 1: In silico Fragments Linking and Verification of Spatial Proximity using Inter Ligand NOE Approachs To be Published
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5Y6T
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![BU of 5y6t by Molmil](/molmil-images/mine/5y6t) | Crystal structure of endo-1,4-beta-mannanase from Eisenia fetida | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ISOPROPYL ALCOHOL, endo-1,4-beta-mannanase | Authors: | Hirano, Y, Ueda, M, Tamada, T. | Deposit date: | 2017-08-15 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Gene cloning, expression, and X-ray crystallographic analysis of a beta-mannanase from Eisenia fetida. Enzyme.Microb.Technol., 117, 2018
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3UIX
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![BU of 3uix by Molmil](/molmil-images/mine/3uix) | |
5H2J
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![BU of 5h2j by Molmil](/molmil-images/mine/5h2j) | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 290 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5H2P
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![BU of 5h2p by Molmil](/molmil-images/mine/5h2p) | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 657 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5H2H
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![BU of 5h2h by Molmil](/molmil-images/mine/5h2h) | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 40 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5H2K
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![BU of 5h2k by Molmil](/molmil-images/mine/5h2k) | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 2 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5H2I
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![BU of 5h2i by Molmil](/molmil-images/mine/5h2i) | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 110 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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1VBH
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![BU of 1vbh by Molmil](/molmil-images/mine/1vbh) | Pyruvate Phosphate Dikinase with bound Mg-PEP from Maize | Descriptor: | MAGNESIUM ION, PHOSPHOENOLPYRUVATE, SULFATE ION, ... | Authors: | Nakanishi, T, Nakatsu, T, Matsuoka, M, Sakata, K, Kato, H, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2004-02-26 | Release date: | 2005-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of pyruvate phosphate dikinase from maize revealed an alternative conformation in the swiveling-domain motion Biochemistry, 44, 2005
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1VBG
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![BU of 1vbg by Molmil](/molmil-images/mine/1vbg) | Pyruvate Phosphate Dikinase from Maize | Descriptor: | MAGNESIUM ION, SULFATE ION, pyruvate,orthophosphate dikinase | Authors: | Nakanishi, T, Nakatsu, T, Matsuoka, M, Sakata, K, Kato, H, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2004-02-26 | Release date: | 2005-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of pyruvate phosphate dikinase from maize revealed an alternative conformation in the swiveling-domain motion Biochemistry, 44, 2005
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3VJL
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![BU of 3vjl by Molmil](/molmil-images/mine/3vjl) | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with a prolylthiazolidine inhibitor #2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | Authors: | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | Deposit date: | 2011-10-24 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.393 Å) | Cite: | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem., 20, 2012
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3VJK
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![BU of 3vjk by Molmil](/molmil-images/mine/3vjk) | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with MP-513 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | Authors: | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | Deposit date: | 2011-10-24 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem., 20, 2012
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7CJI
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![BU of 7cji by Molmil](/molmil-images/mine/7cji) | Photosystem II structure in the S1 state | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Li, H, Shen, J.-R, Suga, M. | Deposit date: | 2020-07-11 | Release date: | 2021-04-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Capturing structural changes of the S 1 to S 2 transition of photosystem II using time-resolved serial femtosecond crystallography. Iucrj, 8, 2021
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