1EZF
| CRYSTAL STRUCTURE OF HUMAN SQUALENE SYNTHASE | Descriptor: | FARNESYL-DIPHOSPHATE FARNESYLTRANSFERASE, N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID | Authors: | Pandit, J, Danley, D.E, Schulte, G.K, Mazzalupo, S.M, Pauly, T.A, Hayward, C.M, Hamanaka, E.S, Thompson, J.F, Harwood, H.J. | Deposit date: | 2000-05-10 | Release date: | 2000-10-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of human squalene synthase. A key enzyme in cholesterol biosynthesis. J.Biol.Chem., 275, 2000
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3ITM
| Catalytic domain of hPDE2A | Descriptor: | ZINC ION, cGMP-dependent 3',5'-cyclic phosphodiesterase | Authors: | Pandit, J. | Deposit date: | 2009-08-28 | Release date: | 2009-10-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Mechanism for the allosteric regulation of phosphodiesterase 2A deduced from the X-ray structure of a near full-length construct. Proc.Natl.Acad.Sci.USA, 106, 2009
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3IBJ
| X-ray structure of PDE2A | Descriptor: | MAGNESIUM ION, ZINC ION, cGMP-dependent 3',5'-cyclic phosphodiesterase | Authors: | Pandit, J. | Deposit date: | 2009-07-16 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Mechanism for the allosteric regulation of phosphodiesterase 2A deduced from the X-ray structure of a near full-length construct. Proc.Natl.Acad.Sci.USA, 106, 2009
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3ITU
| hPDE2A catalytic domain complexed with IBMX | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J. | Deposit date: | 2009-08-28 | Release date: | 2009-10-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Mechanism for the allosteric regulation of phosphodiesterase 2A deduced from the X-ray structure of a near full-length construct. Proc.Natl.Acad.Sci.USA, 106, 2009
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6AX1
| Structure of human monoacylglycerol lipase bound to a covalent inhibitor | Descriptor: | 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate, GLYCEROL, Monoglyceride lipase | Authors: | Pandit, J. | Deposit date: | 2017-09-06 | Release date: | 2017-12-27 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Azetidine and Piperidine Carbamates as Efficient, Covalent Inhibitors of Monoacylglycerol Lipase. J. Med. Chem., 60, 2017
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4JIB
| Crystal structure of of PDE2-inhibitor complex | Descriptor: | 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J. | Deposit date: | 2013-03-05 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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5KRE
| Covalent inhibitor of LYPLAL1 | Descriptor: | (2~{R})-2-phenylpiperidine-1-carbaldehyde, Lysophospholipase-like protein 1, NITRATE ION | Authors: | Pandit, J. | Deposit date: | 2016-07-07 | Release date: | 2016-07-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism. Acs Chem.Biol., 11, 2016
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3CQU
| Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | Descriptor: | Glycogen synthase kinase-3 beta, N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, RAC-alpha serine/threonine-protein kinase | Authors: | Pandit, J. | Deposit date: | 2008-04-03 | Release date: | 2008-05-27 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis and structure based optimization of novel Akt inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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6BQ0
| Structure of human monoacylglycerol lipase bound to a covalent inhibitor | Descriptor: | 1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione, Monoglyceride lipase | Authors: | Pandit, J. | Deposit date: | 2017-11-27 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Trifluoromethyl Glycol Carbamates as Potent and Selective Covalent Monoacylglycerol Lipase (MAGL) Inhibitors for Treatment of Neuroinflammation. J. Med. Chem., 61, 2018
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3CQW
| Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | Descriptor: | 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine, Glycogen synthase kinase-3 beta, MANGANESE (II) ION, ... | Authors: | Pandit, J. | Deposit date: | 2008-04-03 | Release date: | 2008-05-27 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and structure based optimization of novel Akt inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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4X48
| Crystal structure of GluR2 ligand-binding core | Descriptor: | GLUTAMIC ACID, Glutamate receptor 2, N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide, ... | Authors: | Pandit, J. | Deposit date: | 2014-12-02 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | The Discovery and Characterization of the alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptor Potentiator N-{(3S,4S)-4-[4-(5-Cyano-2-thienyl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide (PF-04958242). J.Med.Chem., 58, 2015
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5EWJ
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5EWM
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5EWL
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4LZ8
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4LZ7
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4LZ5
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4GEB
| Kynurenine Aminotransferase II Inhibitors | Descriptor: | (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial, ... | Authors: | Pandit, J. | Deposit date: | 2012-08-01 | Release date: | 2013-03-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency. Bioorg.Med.Chem.Lett., 23, 2013
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4GE7
| Kynurenine Aminotransferase II Inhibitors | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Authors: | Pandit, J. | Deposit date: | 2012-08-01 | Release date: | 2012-11-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions. ACS Med Chem Lett, 4, 2013
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4GE4
| Kynurenine Aminotransferase II Inhibitors | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Authors: | Pandit, J. | Deposit date: | 2012-08-01 | Release date: | 2012-11-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions. ACS Med Chem Lett, 4, 2013
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4GDY
| Kynurenine Aminotransferase II inhibitors | Descriptor: | (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Authors: | Pandit, J. | Deposit date: | 2012-08-01 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics MEDCHEMCOMM, 2012
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4GE9
| Kynurenine Aminotransferase II Inhibitors | Descriptor: | (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Authors: | Pandit, J. | Deposit date: | 2012-08-01 | Release date: | 2012-11-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions. ACS Med Chem Lett, 4, 2013
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1YOU
| Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor | Descriptor: | 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE, CALCIUM ION, Collagenase 3, ... | Authors: | Pandit, J. | Deposit date: | 2005-01-28 | Release date: | 2005-03-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Potent pyrimidinetrione-based inhibitors of MMP-13 with enhanced selectivity over MMP-14. Bioorg.Med.Chem.Lett., 15, 2005
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4NPW
| Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine) | 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: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | Deposit date: | 2013-11-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
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4NPV
| Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine) | Descriptor: | 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | Authors: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | Deposit date: | 2013-11-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
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