4OGN
 
 | | Co-Crystal Structure of MDM2 with Inhbitor Compound 3 | | 分子名称: | 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-01-16 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.377 Å) | | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
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4OGT
 | | Co-Crystal Structure of MDM2 with Inhbitor Compound 46 | | 分子名称: | 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-01-16 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.5361 Å) | | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
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4OBA
 | | Co-crystal structure of MDM2 with Inhibitor Compound 4 | | 分子名称: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-01-07 | | 公開日 | 2014-03-19 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | | 主引用文献 | Selective and Potent Morpholinone Inhibitors of the MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4ODF
 | | Co-Crystal Structure of MDM2 with Inhibitor Compound 47 | | 分子名称: | 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-01-10 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.2006 Å) | | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
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4ODE
 | | Co-Crystal Structure of MDM2 with Inhibitor Compound 4 | | 分子名称: | (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-01-10 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
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5VDI
 | | Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607, Glycine, and Ivermectin | | 分子名称: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, GLYCINE, ... | | 著者 | Shaffer, P.L, Huang, X, Chen, H. | | 登録日 | 2017-04-03 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Structure, 25, 2017
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5VDH
 | | Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607, Glycine, and Ivermectin | | 分子名称: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Shaffer, P.L, Huang, X, Chen, H. | | 登録日 | 2017-04-03 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Structure, 25, 2017
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5TIO
 | | Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607 | | 分子名称: | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | | 著者 | Shaffer, P.L, Huang, X, Chen, H. | | 登録日 | 2016-10-03 | | 公開日 | 2017-01-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
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5TIN
 | | Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607 | | 分子名称: | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, CHLORIDE ION, GLYCINE, ... | | 著者 | Shaffer, P.L, Huang, X, Chen, H. | | 登録日 | 2016-10-03 | | 公開日 | 2017-01-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
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6OD6
 | | Structure of BACE-1 in complex with Ligand 13 | | 分子名称: | Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | 著者 | Shaffer, P.L. | | 登録日 | 2019-03-26 | | 公開日 | 2019-09-25 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads.
Acs Med.Chem.Lett., 10, 2019
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7N4N
 | | BACE-2 in complex with ligand 36 | | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2021-06-04 | | 公開日 | 2021-10-06 | | 最終更新日 | 2021-10-27 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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7N66
 | | BACE-1 in complex with ligand 12 | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2021-06-07 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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8TXY
 | | X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera | | 分子名称: | DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ... | | 著者 | Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M. | | 登録日 | 2023-08-24 | | 公開日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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1TBW
 | | Ligand Induced Conformational Shift in the N-terminal Domain of GRP94, Open Conformation | | 分子名称: | ADENOSINE MONOPHOSPHATE, Endoplasmin, MAGNESIUM ION, ... | | 著者 | Gewirth, D.T, Immormino, R.M, Dollins, D.E, Shaffer, P.L, Walker, M.A, Soldano, K.L. | | 登録日 | 2004-05-20 | | 公開日 | 2004-08-24 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Ligand-induced Conformational Shift in the N-terminal Domain of GRP94, an Hsp90 Chaperone.
J.Biol.Chem., 279, 2004
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1TC0
 | | Ligand Induced Conformational Shifts in the N-terminal Domain of GRP94, Open Conformation Complexed with the physiological partner ATP | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Endoplasmin, MAGNESIUM ION, ... | | 著者 | Gewirth, D.T, Immormino, R.M, Dollins, D.E, Shaffer, P.L, Walker, M.A, Soldano, K.L. | | 登録日 | 2004-05-20 | | 公開日 | 2004-08-24 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Ligand-induced Conformational Shift in the N-terminal Domain of GRP94, an Hsp90 Chaperone.
J.Biol.Chem., 279, 2004
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1TC6
 | | Ligand Induced Conformational Shift in the N-terminal Domain of GRP94, Open Conformation ADP-Complex | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Endoplasmin, MAGNESIUM ION, ... | | 著者 | Gewirth, D.T, Immormino, R.M, Dollins, D.E, Shaffer, P.L, Walker, M.A, Soldano, K.L. | | 登録日 | 2004-05-20 | | 公開日 | 2004-08-24 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Ligand-induced Conformational Shift in the N-terminal Domain of GRP94, an Hsp90 Chaperone.
J.Biol.Chem., 279, 2004
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8E76
 | | Cryo-EM structure of Apo form ME3 | | 分子名称: | NADP-dependent malic enzyme, mitochondrial | | 著者 | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | | 登録日 | 2022-08-23 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (2.51 Å) | | 主引用文献 | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
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8E78
 | | Cryo-EM structure of human ME3 in the presence of citrate | | 分子名称: | NADP-dependent malic enzyme, mitochondrial | | 著者 | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | | 登録日 | 2022-08-23 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (2.77 Å) | | 主引用文献 | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
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8E8O
 | | Cryo-EM structure of human ME3 in the presence of citrate | | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, mitochondrial | | 著者 | Yu, X, Grell, T.A.J, Shaffer, P.L, Steele, R, Sharma, S, Thompson, A.A, Tresadern, G, Ortiz-Meoz, R.F, Mason, M, Gomez-Tamayo, J.C, Riley, D, Wagner, M.V, Wadia, J. | | 登録日 | 2022-08-25 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (2.77 Å) | | 主引用文献 | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
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8VXE
 | | Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | | 分子名称: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | | 著者 | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | | 登録日 | 2024-02-04 | | 公開日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
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