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1BE5
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BU of 1be5 by Molmil
STRUCTURAL STUDIES OF A STABLE PARALLEL-STRANDED DNA DUPLEX INCORPORATING ISOGUANINE:CYTOSINE AND ISOCYTOSINE:GUANINE BASE PAIRS BY NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor: DNA DUPLEX (TGCACGGACT)
Authors:Yang, X.-L, Sugiyama, H, Ikeda, S, Saito, I, Wang, A.H.-J.
Deposit date:1998-05-19
Release date:1998-08-12
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Structural studies of a stable parallel-stranded DNA duplex incorporating isoguanine:cytosine and isocytosine:guanine basepairs by nuclear magnetic resonance spectroscopy.
Biophys.J., 75, 1998
2N9K
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BU of 2n9k by Molmil
1H, 13C, and 15N Chemical Shift Assignments for in vitro GB1
Descriptor: Immunoglobulin G-binding protein G
Authors:Ikeya, T, Hanashima, T, Hosoya, S, Shimazaki, M, Ikeda, S, Mishima, M, Guentert, P, Ito, Y.
Deposit date:2015-11-26
Release date:2016-12-28
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Improved in-cell structure determination of proteins at near-physiological concentration
Sci Rep, 6, 2016
2N9L
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BU of 2n9l by Molmil
1H, 13C, and 15N Chemical Shift Assignments for in-cell GB1
Descriptor: Immunoglobulin G-binding protein G
Authors:Ikeya, T, Hanashima, T, Hosoya, S, Shimazaki, M, Ikeda, S, Mishima, M, Guentert, P, Ito, Y.
Deposit date:2015-11-30
Release date:2016-12-28
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Improved in-cell structure determination of proteins at near-physiological concentration
Sci Rep, 6, 2016
3CV9
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BU of 3cv9 by Molmil
Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R73A/R84A mutant) in complex with 1alpha,25-dihydroxyvitamin D3
Descriptor: 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Cytochrome P450-SU1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hayashi, K, Sugimoto, H, Shinkyo, R, Yamada, M, Ikeda, S, Ikushiro, S, Kamakura, M, Shiro, Y, Sakaki, T.
Deposit date:2008-04-18
Release date:2008-11-04
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-based design of a highly active vitamin D hydroxylase from Streptomyces griseolus CYP105A1
Biochemistry, 47, 2008
3CV8
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BU of 3cv8 by Molmil
Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R84F mutant)
Descriptor: Cytochrome P450-SU1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hayashi, K, Sugimoto, H, Shinkyo, R, Yamada, M, Ikeda, S, Ikushiro, S, Kamakura, M, Shiro, Y, Sakaki, T.
Deposit date:2008-04-18
Release date:2008-11-04
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of a highly active vitamin D hydroxylase from Streptomyces griseolus CYP105A1
Biochemistry, 47, 2008
7L4U
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BU of 7l4u by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 1h
Descriptor: (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one, CHLORIDE ION, Monoglyceride lipase
Authors:Qin, L, Lane, W, Skene, R.J, Dougan, D.
Deposit date:2020-12-21
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L4W
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BU of 7l4w by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 2d
Descriptor: (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, Monoglyceride lipase
Authors:Qin, L, Gay, S.C, Lane, W, Skene, R.J.
Deposit date:2020-12-21
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L4T
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BU of 7l4t by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 1
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one, ACETATE ION, ...
Authors:Qin, L, Gay, S.C, Lane, W, Skene, R.J.
Deposit date:2020-12-21
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L50
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BU of 7l50 by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 4f
Descriptor: (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, ACETATE ION, Monoglyceride lipase
Authors:Qin, L, Lane, W, Skene, R.J.
Deposit date:2020-12-21
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7N6F
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BU of 7n6f by Molmil
Co-complex CYP46A1 with compound 3f
Descriptor: (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ...
Authors:Lane, W, Gay, S.C.
Deposit date:2021-06-08
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H)
Eur.J.Med.Chem., 240, 2022
5VP1
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BU of 5vp1 by Molmil
Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders
Descriptor: MAGNESIUM ION, N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, ZINC ION, ...
Authors:Hoffman, I.D.
Deposit date:2017-05-03
Release date:2017-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders.
Chem. Pharm. Bull., 65, 2017
5UVC
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BU of 5uvc by Molmil
Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: Beta-adrenergic receptor kinase 1, N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide, SULFATE ION
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2017-02-20
Release date:2017-07-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure.
J. Med. Chem., 60, 2017
5UUU
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BU of 5uuu by Molmil
Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide, Beta-adrenergic receptor kinase 1, ...
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2017-02-17
Release date:2017-07-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure.
J. Med. Chem., 60, 2017
6L98
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BU of 6l98 by Molmil
Crystalline cast nephropathy-causing Bence-Jones protein AK: An entire immunoglobulin lambda light chain dimer
Descriptor: Bence-Jones protein lambda light chain AK
Authors:Nakagaki, T, Noguchi, K, Yohda, M, Odaka, M, Wakui, H, Matsumura, H.
Deposit date:2019-11-08
Release date:2020-09-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Multiple Myeloma-Associated Ig Light Chain Crystalline Cast Nephropathy.
Kidney Int Rep, 5, 2020
5ZUN
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BU of 5zun by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 3l
Descriptor: (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Sogabe, S, Zama, Y, Lane, W, Snell, G.
Deposit date:2018-05-08
Release date:2018-10-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Design, Synthesis, and Evaluation of Piperazinyl Pyrrolidin-2-ones as a Novel Series of Reversible Monoacylglycerol Lipase Inhibitors
J. Med. Chem., 61, 2018
2DXS
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BU of 2dxs by Molmil
Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor
Descriptor: Genome polyprotein, N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
Authors:Adachi, T, Tsuruha, J, Doi, S, Murase, K, Ikegashira, K, Watanabe, S, Uehara, K, Orita, T, Nomura, A, Kamada, M.
Deposit date:2006-08-30
Release date:2006-12-26
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Conformationally Constrained Tetracyclic Compounds as Potent Hepatitis C Virus NS5B RNA Polymerase Inhibitors
J.Med.Chem., 49, 2006
7N3M
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BU of 7n3m by Molmil
Co-complex CYP46A1 with 0431 (compound 17)
Descriptor: Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lane, W, Yano, J.
Deposit date:2021-06-01
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
7N3L
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BU of 7n3l by Molmil
Co-complex CYP46A1 with 0420 (compound 6)
Descriptor: 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ...
Authors:Lane, W, Yano, J.
Deposit date:2021-06-01
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
2ZDT
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BU of 2zdt by Molmil
Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor
Descriptor: 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid, GLYCEROL, Mitogen-activated protein kinase 10
Authors:Sogabe, S, Asano, Y, Fukumoto, S, Habuka, N, Fujishima, A.
Deposit date:2007-11-27
Release date:2008-09-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (2)
Bioorg.Med.Chem., 16, 2008

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