3ITM
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![BU of 3itm by Molmil](/molmil-images/mine/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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3HQZ
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![BU of 3hqz by Molmil](/molmil-images/mine/3hqz) | Discovery of novel inhibitors of PDE10A | Descriptor: | 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline, MAGNESIUM ION, SULFATE ION, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2009-06-08 | Release date: | 2009-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia J.Med.Chem., 52, 2009
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3IBJ
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![BU of 3ibj by Molmil](/molmil-images/mine/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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3IG7
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![BU of 3ig7 by Molmil](/molmil-images/mine/3ig7) | Novel CDK-5 inhibitors - crystal structure of inhibitor EFP with CDK-2 | Descriptor: | Cell division protein kinase 2, N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide | Authors: | Pandit, J. | Deposit date: | 2009-07-27 | Release date: | 2009-09-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease. Bioorg.Med.Chem.Lett., 19, 2009
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3ITU
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![BU of 3itu by Molmil](/molmil-images/mine/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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3IGG
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![BU of 3igg by Molmil](/molmil-images/mine/3igg) | Novel CDK-5 inhibitors - crystal structure of inhibitor EFQ with CDK-2 | Descriptor: | Cell division protein kinase 2, N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-methoxyphenyl)acetamide | Authors: | Pandit, J. | Deposit date: | 2009-07-27 | Release date: | 2009-09-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease. Bioorg.Med.Chem.Lett., 19, 2009
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1YOU
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![BU of 1you by Molmil](/molmil-images/mine/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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6G6R
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![BU of 6g6r by Molmil](/molmil-images/mine/6g6r) | Human Methionine Adenosyltransferase II with SAMe and PPNP | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | Authors: | Panmanee, J, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2018-04-02 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Control and regulation of S-Adenosylmethionine biosynthesis by the regulatory beta subunit and quinolone-based compounds. Febs J., 286, 2019
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2OVV
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![BU of 2ovv by Molmil](/molmil-images/mine/2ovv) | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | Descriptor: | 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2007-02-15 | Release date: | 2007-03-06 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors J.Med.Chem., 50, 2007
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2OVY
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![BU of 2ovy by Molmil](/molmil-images/mine/2ovy) | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | Descriptor: | 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2007-02-15 | Release date: | 2007-03-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors J.Med.Chem., 50, 2007
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1EZF
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![BU of 1ezf by Molmil](/molmil-images/mine/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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4GEB
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![BU of 4geb by Molmil](/molmil-images/mine/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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4GE4
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![BU of 4ge4 by Molmil](/molmil-images/mine/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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4NPW
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![BU of 4npw by Molmil](/molmil-images/mine/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
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![BU of 4npv by Molmil](/molmil-images/mine/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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4GDY
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![BU of 4gdy by Molmil](/molmil-images/mine/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
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![BU of 4ge9 by Molmil](/molmil-images/mine/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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4GE7
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![BU of 4ge7 by Molmil](/molmil-images/mine/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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5U7I
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![BU of 5u7i by Molmil](/molmil-images/mine/5u7i) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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5U7D
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![BU of 5u7d by Molmil](/molmil-images/mine/5u7d) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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5U7K
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![BU of 5u7k by Molmil](/molmil-images/mine/5u7k) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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5U7J
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![BU of 5u7j by Molmil](/molmil-images/mine/5u7j) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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5U7L
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![BU of 5u7l by Molmil](/molmil-images/mine/5u7l) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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5UK1
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![BU of 5uk1 by Molmil](/molmil-images/mine/5uk1) | CryoEM structure of an influenza virus receptor-binding site antibody-antigen interface - Class 3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, ... | Authors: | Liu, Y, Pan, J, Caradonna, T, Jenni, S, Raymond, D.D, Schmidt, A.G, Harrison, S.C, Grigorieff, N. | Deposit date: | 2017-01-19 | Release date: | 2017-05-31 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | CryoEM Structure of an Influenza Virus Receptor-Binding Site Antibody-Antigen Interface. J. Mol. Biol., 429, 2017
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8WA2
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![BU of 8wa2 by Molmil](/molmil-images/mine/8wa2) | cryo-EM structure of native mastigonemes isolated from Chlamydomonas reinhardtii at 3.0 angstrom resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Huang, J, Tao, H, Chen, J, Pan, J, Yan, C, Yan, N. | Deposit date: | 2023-09-06 | Release date: | 2024-04-10 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structure-guided discovery of protein and glycan components in native mastigonemes. Cell, 187, 2024
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