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1EZF
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BU of 1ezf by Molmil
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
3ITM
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BU of 3itm by Molmil
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
3IBJ
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BU of 3ibj by Molmil
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
3ITU
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BU of 3itu by Molmil
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
5KRE
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BU of 5kre by Molmil
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
3CQW
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BU of 3cqw by Molmil
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
3CQU
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BU of 3cqu by Molmil
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
1YOU
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BU of 1you by Molmil
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
5EWJ
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BU of 5ewj by Molmil
CRYSTAL STRUCTURE OF AMINO TERMINAL DOMAINS OF THE NMDA RECEPTOR SUBUNIT GLUN1 AND GLUN2B IN COMPLEX WITH IFENPRODIL
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol, Glutamate receptor ionotropic, ...
Authors:Pandit, J.
Deposit date:2015-11-20
Release date:2016-03-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
Mol.Pharmacol., 89, 2016
5EWM
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BU of 5ewm by Molmil
CRYSTAL STRUCTURE OF AMINO TERMINAL DOMAINS OF THE NMDA RECEPTOR SUBUNIT GLUN1 AND GLUN2B IN COMPLEX WITH EVT-101
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine, Glutamate receptor ionotropic, ...
Authors:Pandit, J.
Deposit date:2015-11-20
Release date:2016-03-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
Mol.Pharmacol., 89, 2016
5EWL
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BU of 5ewl by Molmil
CRYSTAL STRUCTURE OF AMINO TERMINAL DOMAINS OF THE NMDA RECEPTOR SUBUNIT GLUN1 AND GLUN2B IN COMPLEX WITH MK-22
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor ionotropic, NMDA 2B, ...
Authors:Pandit, J.
Deposit date:2015-11-20
Release date:2016-03-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
Mol.Pharmacol., 89, 2016
4X48
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BU of 4x48 by Molmil
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
4LZ5
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BU of 4lz5 by Molmil
Crystal structures of GLuR2 ligand-binding-domain in complex with glutamate and positive allosteric modulators
Descriptor: GLUTAMIC ACID, Glutamate receptor 2, N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide, ...
Authors:Pandit, J.
Deposit date:2013-07-31
Release date:2013-12-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery and Characterization of a Novel Dihydroisoxazole Class of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) Receptor Potentiators.
J.Med.Chem., 56, 2013
4LZ8
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BU of 4lz8 by Molmil
Crystal structures of GLuR2 ligand-binding-domain in complex with glutamate and positive allosteric modulators
Descriptor: GLUTAMIC ACID, Glutamate receptor 2, N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide, ...
Authors:Pandit, J.
Deposit date:2013-07-31
Release date:2013-12-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Characterization of a Novel Dihydroisoxazole Class of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) Receptor Potentiators.
J.Med.Chem., 56, 2013
4LZ7
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BU of 4lz7 by Molmil
Crystal structures of GLuR2 ligand-binding-domain in complex with glutamate and positive allosteric modulators
Descriptor: GLUTAMIC ACID, Glutamate receptor 2, N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide, ...
Authors:Pandit, J.
Deposit date:2013-07-31
Release date:2013-12-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and Characterization of a Novel Dihydroisoxazole Class of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) Receptor Potentiators.
J.Med.Chem., 56, 2013
4JIB
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BU of 4jib by Molmil
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
5U7L
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BU of 5u7l by Molmil
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
5U7I
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BU of 5u7i by Molmil
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
5U7J
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BU of 5u7j by Molmil
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
5U7D
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BU of 5u7d by Molmil
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
5U7K
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BU of 5u7k by Molmil
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
6AX1
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BU of 6ax1 by Molmil
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
3MVH
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BU of 3mvh by Molmil
Crystal structure of Akt-1-inhibitor complexes
Descriptor: GSK3-beta peptide, MANGANESE (II) ION, N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide, ...
Authors:Pandit, J.
Deposit date:2010-05-04
Release date:2010-06-02
Last modified:2021-10-06
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Design of selective, ATP-competitive inhibitors of Akt.
J.Med.Chem., 53, 2010
3MV5
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BU of 3mv5 by Molmil
Crystal structure of Akt-1-inhibitor complexes
Descriptor: (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, GSK3-beta peptide, MANGANESE (II) ION, ...
Authors:Pandit, J.
Deposit date:2010-05-03
Release date:2010-06-02
Last modified:2021-10-06
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Design of selective, ATP-competitive inhibitors of Akt.
J.Med.Chem., 53, 2010
3MVJ
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BU of 3mvj by Molmil
Human cyclic AMP-dependent protein kinase PKA inhibitor complex
Descriptor: (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Pandit, J, Vajdos, F.
Deposit date:2010-05-04
Release date:2010-06-02
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Design of selective, ATP-competitive inhibitors of Akt.
J.Med.Chem., 53, 2010

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