5KX5
| Crystal structure of tubulin-stathmin-TTL-Compound 11 complex | Descriptor: | (2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[[(2~{S},3~{S})-2-[[(2~{R})-1,2-dimethylpyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-methyl-amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-aminophenyl)-2-methyl-pentanoic acid, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ... | Authors: | Parris, K. | Deposit date: | 2016-07-20 | Release date: | 2016-12-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, Synthesis, and Cytotoxic Evaluation of Novel Tubulysin Analogues as ADC Payloads. ACS Med Chem Lett, 7, 2016
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1LST
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1LIH
| THREE-DIMENSIONAL STRUCTURES OF THE LIGAND-BINDING DOMAIN OF THE BACTERIAL ASPARTATE RECEPTOR WITH AND WITHOUT A LIGAND | Descriptor: | 1,10-PHENANTHROLINE, ASPARTATE RECEPTOR | Authors: | Kim, S.-H, Scott, W, Yeh, J.I, Prive, G.G, Milburn, M. | Deposit date: | 1995-04-18 | Release date: | 1995-09-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Three-dimensional structures of the ligand-binding domain of the bacterial aspartate receptor with and without a ligand. Science, 254, 1991
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6W0Z
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6W0X
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6W0W
| Structure of KHK in complex with compound 3 | Descriptor: | 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, Ketohexokinase, SULFATE ION | Authors: | Jasti, J. | Deposit date: | 2020-03-03 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose. J.Med.Chem., 63, 2020
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6W0Y
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6W0N
| Structure of KHK in complex with compound 2 | Descriptor: | 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | Authors: | Jasti, J. | Deposit date: | 2020-03-02 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose. J.Med.Chem., 63, 2020
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1WAT
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1WAS
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4XRY
| Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Johnson, E.F, Fan, Y. | Deposit date: | 2015-01-21 | Release date: | 2015-05-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem., 58, 2015
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4XRZ
| Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ... | Authors: | Johnson, E.F, Fan, Y. | Deposit date: | 2015-01-21 | Release date: | 2015-05-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem., 58, 2015
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5V03
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5V02
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5W6E
| PDE1b complexed with compound 3S | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | Authors: | Vajdos, F.F. | Deposit date: | 2017-06-16 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1. J. Med. Chem., 61, 2018
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2ATI
| Glycogen Phosphorylase Inhibitors | Descriptor: | Glycogen phosphorylase, liver form, N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA, ... | Authors: | Klabunde, T, Wendt, K.U, Kadereit, D, Brachvogel, V, Burger, H.J, Herling, A.W, Oikonomakos, N.G, Schmoll, D, Sarubbi, E, von Roedern, E, Schoenafinger, K, Defossa, E. | Deposit date: | 2005-08-25 | Release date: | 2006-08-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Acyl ureas as human liver glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. J.Med.Chem., 48, 2005
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1LAG
| STRUCTURAL BASES FOR MULTIPLE LIGAND SPECIFICITY OF THE PERIPLASMIC LYSINE-, ARGININE-, ORNITHINE-BINDING PROTEIN | Descriptor: | HISTIDINE, LYSINE, ARGININE, ... | Authors: | Kim, S.-H, Oh, B.-H. | Deposit date: | 1993-10-06 | Release date: | 1995-07-10 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural basis for multiple ligand specificity of the periplasmic lysine-, arginine-, ornithine-binding protein. J.Biol.Chem., 269, 1994
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2LAO
| THREE-DIMENSIONAL STRUCTURES OF THE PERIPLASMIC LYSINE-, ARGININE-, ORNITHINE-BINDING PROTEIN WITH AND WITHOUT A LIGAND | Descriptor: | LYSINE, ARGININE, ORNITHINE-BINDING PROTEIN | Authors: | Kim, S.-H, Oh, B.-H, Kang, C.-H. | Deposit date: | 1993-02-25 | Release date: | 1994-06-22 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Three-dimensional structures of the periplasmic lysine/arginine/ornithine-binding protein with and without a ligand. J.Biol.Chem., 268, 1993
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1ZZL
| Crystal structure of P38 with triazolopyridine | Descriptor: | 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE, Mitogen-activated protein kinase 14 | Authors: | McClure, K.F, Han, S. | Deposit date: | 2005-06-14 | Release date: | 2005-09-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Theoretical and Experimental Design of Atypical Kinase Inhibitors: Application to p38 MAP Kinase. J.Med.Chem., 48, 2005
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4X1K
| Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | Descriptor: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Parris, K.D. | Deposit date: | 2014-11-24 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem., 57, 2014
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4X20
| Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | Descriptor: | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Parris, K.D. | Deposit date: | 2014-11-25 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem., 57, 2014
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4X1I
| Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | Descriptor: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Parris, K.D. | Deposit date: | 2014-11-24 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem., 57, 2014
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4X1Y
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2LIG
| THREE-DIMENSIONAL STRUCTURES OF THE LIGAND-BINDING DOMAIN OF THE BACTERIAL ASPARTATE RECEPTOR WITH AND WITHOUT A LIGAND | Descriptor: | 1,10-PHENANTHROLINE, ASPARTATE RECEPTOR, ASPARTIC ACID, ... | Authors: | Kim, S.-H, Yeh, J.I, Prive, G.G, Milburn, M, Scott, W, Koshland Junior, D.E. | Deposit date: | 1995-04-18 | Release date: | 1995-09-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Three-dimensional structures of the ligand-binding domain of the bacterial aspartate receptor with and without a ligand. Science, 254, 1991
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1HPB
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