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PDB: 136 件
3QPN
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BU of 3qpn by Molmil
Structure of PDE10-inhibitor complex
分子名称: 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ...
著者Pandit, J, Marr, E.S.
登録日2011-02-14
公開日2011-06-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
3QPP
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BU of 3qpp by Molmil
Structure of PDE10-inhibitor complex
分子名称: 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者Pandit, J, Marr, E.S.
登録日2011-02-14
公開日2011-06-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
3QPO
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BU of 3qpo by Molmil
Structure of PDE10-inhibitor complex
分子名称: 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ...
著者Pandit, J, Marr, E.S.
登録日2011-02-14
公開日2011-06-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
3MVH
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BU of 3mvh by Molmil
Crystal structure of Akt-1-inhibitor complexes
分子名称: 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, ...
著者Pandit, J.
登録日2010-05-04
公開日2010-06-02
最終更新日2021-10-06
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献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
分子名称: (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, GSK3-beta peptide, MANGANESE (II) ION, ...
著者Pandit, J.
登録日2010-05-03
公開日2010-06-02
最終更新日2021-10-06
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献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
分子名称: (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
著者Pandit, J, Vajdos, F.
登録日2010-05-04
公開日2010-06-02
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Design of selective, ATP-competitive inhibitors of Akt.
J.Med.Chem., 53, 2010
5WBP
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BU of 5wbp by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 3-(trifluoromethyl)quinoxalin-2(1H)-one, GLYCEROL, Ketohexokinase, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBQ
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BU of 5wbq by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
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
分子名称: 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate, GLYCEROL, Monoglyceride lipase
著者Pandit, J.
登録日2017-09-06
公開日2017-12-27
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Azetidine and Piperidine Carbamates as Efficient, Covalent Inhibitors of Monoacylglycerol Lipase.
J. Med. Chem., 60, 2017
5WBM
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BU of 5wbm by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: Ketohexokinase, SULFATE ION, [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBR
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BU of 5wbr by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBZ
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BU of 5wbz by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBO
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BU of 5wbo by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
3CQU
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BU of 3cqu by Molmil
Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor
分子名称: 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
著者Pandit, J.
登録日2008-04-03
公開日2008-05-27
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Synthesis and structure based optimization of novel Akt inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CQW
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BU of 3cqw by Molmil
Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor
分子名称: 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, ...
著者Pandit, J.
登録日2008-04-03
公開日2008-05-27
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Synthesis and structure based optimization of novel Akt inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
2O8H
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BU of 2o8h by Molmil
Crystal structure of the catalytic domain of rat phosphodiesterase 10A
分子名称: 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ...
著者Pandit, J, Marr, E.S.
登録日2006-12-12
公開日2007-01-09
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
J.Med.Chem., 50, 2007
6SW6
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BU of 6sw6 by Molmil
Crystal structure R264H mutant of the human S-adenosylmethionine synthetase 1
分子名称: S-adenosylmethionine synthase isoform type-1
著者Panmanee, J, Antonyuk, S.V, Hasnain, S.S.
登録日2019-09-19
公開日2020-06-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Structural basis of the dominant inheritance of hypermethioninemia associated with the Arg264His mutation in the MAT1A gene.
Acta Crystallogr D Struct Biol, 76, 2020
6SW5
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BU of 6sw5 by Molmil
Crystal structure of the human S-adenosylmethionine synthetase 1 (ligand-free form)
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, S-adenosylmethionine synthase isoform type-1
著者Panmanee, J, Antoyuk, S.V, Hasnain, S.S.
登録日2019-09-19
公開日2020-06-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural basis of the dominant inheritance of hypermethioninemia associated with the Arg264His mutation in the MAT1A gene.
Acta Crystallogr D Struct Biol, 76, 2020
6BQ0
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BU of 6bq0 by Molmil
Structure of human monoacylglycerol lipase bound to a covalent inhibitor
分子名称: 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
著者Pandit, J.
登録日2017-11-27
公開日2018-03-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Trifluoromethyl Glycol Carbamates as Potent and Selective Covalent Monoacylglycerol Lipase (MAGL) Inhibitors for Treatment of Neuroinflammation.
J. Med. Chem., 61, 2018
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
分子名称: 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, ...
著者Pandit, J.
登録日2015-11-20
公開日2016-03-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献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
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor ionotropic, NMDA 2B, ...
著者Pandit, J.
登録日2015-11-20
公開日2016-03-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.98 Å)
主引用文献A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
Mol.Pharmacol., 89, 2016
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
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol, Glutamate receptor ionotropic, ...
著者Pandit, J.
登録日2015-11-20
公開日2016-03-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
Mol.Pharmacol., 89, 2016
3HQY
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BU of 3hqy by Molmil
Discovery of novel inhibitors of PDE10A
分子名称: 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline, MAGNESIUM ION, SULFATE ION, ...
著者Pandit, J, Marr, E.S.
登録日2009-06-08
公開日2009-08-04
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
3HQW
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BU of 3hqw by Molmil
Discovery of novel inhibitors of PDE10A
分子名称: 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole, MAGNESIUM ION, ZINC ION, ...
著者Pandit, J, Marr, E.S.
登録日2009-06-08
公開日2009-08-04
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献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
3HR1
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BU of 3hr1 by Molmil
Discovery of novel inhibitors of PDE10A
分子名称: 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline, MAGNESIUM ION, SULFATE ION, ...
著者Pandit, J, Marr, E.S.
登録日2009-06-08
公開日2009-08-04
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献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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