1YNW
 
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5CFB
 | | Crystal Structure of Human Glycine Receptor alpha-3 Bound to Strychnine | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3, ... | | 著者 | Shaffer, P.L, Huang, X, Chen, H. | | 登録日 | 2015-07-08 | | 公開日 | 2015-09-30 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.04 Å) | | 主引用文献 | Crystal structure of human glycine receptor-alpha 3 bound to antagonist strychnine.
Nature, 526, 2015
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4FHJ
 | | Crystal Structure of PI3K-gamma in Complex with Imidazopyridine 2 | | 分子名称: | 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Shaffer, P.L, Tang, J, Yakowec, P. | | 登録日 | 2012-06-06 | | 公開日 | 2012-07-18 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4FHK
 | | Crystal Structure of PI3K-gamma in Complex with Imidazopyridazine 19e | | 分子名称: | 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Shaffer, P.L, Tang, J, Yakowec, P. | | 登録日 | 2012-06-06 | | 公開日 | 2013-04-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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7K2U
 | | DHODH IN COMPLEX WITH LIGAND 13 | | 分子名称: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2020-09-09 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | A carboxylic acid isostere screen of the DHODH inhibitor Brequinar.
Bioorg.Med.Chem.Lett., 30, 2020
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7KHS
 | | OgOGA IN COMPLEX WITH LIGAND 55 | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2020-10-21 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
J.Med.Chem., 63, 2020
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7KHV
 | | CpOGA IN COMPLEX WITH LIGAND 54 | | 分子名称: | CALCIUM ION, CHLORIDE ION, N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2020-10-22 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
J.Med.Chem., 63, 2020
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8GIH
 | | Structure of Hepatitis B Virus Capsid Y132A mutant in complex with Compound 24 | | 分子名称: | (6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide, CHLORIDE ION, Capsid protein | | 著者 | Shaffer, P.L. | | 登録日 | 2023-03-14 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Diazepinone HBV capsid assembly modulators.
Bioorg Med Chem Lett, 72, 2022
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3GIA
 | | Crystal Structure of ApcT Transporter | | 分子名称: | BICINE, DECANE, Uncharacterized protein MJ0609 | | 著者 | Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS) | | 登録日 | 2009-03-05 | | 公開日 | 2009-08-18 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
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3GI9
 | | Crystal Structure of ApcT Transporter Bound to 7F11 Monoclonal Fab Fragment | | 分子名称: | 7F11 Anti-ApcT Monoclonal Fab Heavy Chain, 7F11 Anti-ApcT Monoclonal Fab Light Chain, Uncharacterized protein MJ0609 | | 著者 | Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS) | | 登録日 | 2009-03-05 | | 公開日 | 2009-08-18 | | 最終更新日 | 2017-06-07 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
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3GI8
 | | Crystal Structure of ApcT K158A Transporter Bound to 7F11 Monoclonal Fab Fragment | | 分子名称: | 7F11 Anti-ApcT Monoclonal Fab Heavy Chain, 7F11 Anti-ApcT Monoclonal Fab Light Chain, Uncharacterized protein MJ0609 | | 著者 | Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS) | | 登録日 | 2009-03-05 | | 公開日 | 2009-08-18 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
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6E3Z
 | | Structure of Bace-1 in complex with Ligand 8 | | 分子名称: | Beta-secretase 1, N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide | | 著者 | Shaffer, P.L. | | 登録日 | 2018-07-16 | | 公開日 | 2019-09-11 | | 最終更新日 | 2020-03-25 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery and Chemical Development of JNJ-50138803, a Clinical Candidate BACE1 Inhibitor
Acs Symp.Ser., 1307, 2020
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4JWR
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9BKM
 | | DHODH in complex with Ligand 10 | | 分子名称: | (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-04-29 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 2024
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8VHL
 | | Structure of DHODH in Complex with Ligand 17 | | 分子名称: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-01-02 | | 公開日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8VHM
 | | Structure of DHODH in Complex with Fragment 2 | | 分子名称: | ACETATE ION, CHLORIDE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-01-02 | | 公開日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9BKN
 | | DHODH in complex with Ligand 16 | | 分子名称: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-04-29 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 2024
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9BKO
 | | DHODH in complex with Ligand 26 | | 分子名称: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-04-29 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 2024
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9BJM
 | | Crystal Structure of Inhibitor 5c in Complex with Prefusion RSV F Glycoprotein | | 分子名称: | 1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'H)-one, Prefusion RSV F (DS-CAV1),Envelope glycoprotein | | 著者 | Shaffer, P.L, Milligan, C, Abeywickrema, P. | | 登録日 | 2024-04-25 | | 公開日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Spiro-Azetidine Oxindoles as Long-Acting Injectables for Pre-Exposure Prophylaxis against Respiratory Syncytial Virus Infections.
J.Med.Chem., 2024
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1KB4
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1KB6
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1KB2
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1R4I
 | | Crystal Structure of Androgen Receptor DNA-Binding Domain Bound to a Direct Repeat Response Element | | 分子名称: | 5'-D(*CP*CP*AP*GP*AP*AP*CP*AP*TP*CP*AP*AP*GP*AP*AP*CP*AP*G)-3', 5'-D(*CP*TP*GP*TP*TP*CP*TP*TP*GP*AP*TP*GP*TP*TP*CP*TP*GP*G)-3', Androgen receptor, ... | | 著者 | Shaffer, P.L, Jivan, A, Dollins, D.E, Claessens, F, Gewirth, D.T. | | 登録日 | 2003-10-06 | | 公開日 | 2004-06-29 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Structural basis of androgen receptor binding to selective androgen response elements.
Proc.Natl.Acad.Sci.USA, 101, 2004
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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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4WT2
 | | Co-crystal Structure of MDM2 in Complex with AM-7209 | | 分子名称: | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-10-30 | | 公開日 | 2014-12-03 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Discovery of AM-7209, a Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-p53 Interaction.
J.Med.Chem., 57, 2014
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