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PDB: 42 件
4OK6
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Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 13 [[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid]
分子名称: CALCIUM ION, Serine protease NS3, [1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
著者Padyana, A.K.
登録日2014-01-21
公開日2014-03-05
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
4OK3
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Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 7 [[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid]
分子名称: CALCIUM ION, Serine protease NS3, [1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid
著者Padyana, A.K.
登録日2014-01-21
公開日2014-03-05
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
5I95
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BU of 5i95 by Molmil
Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Homodimer bound to NADPH and alpha-Ketoglutaric acid
分子名称: 2-OXOGLUTARIC ACID, ACETATE ION, CALCIUM ION, ...
著者Zhang, B, Jin, L, Wu, W, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K.
登録日2016-02-19
公開日2017-03-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
5I96
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Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with AG-221 (Enasidenib) Inhibitor.
分子名称: 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol, ACETATE ION, CALCIUM ION, ...
著者Wei, W, Zhang, B, Jin, L, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K.
登録日2016-02-19
公開日2017-03-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
8TBT
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BU of 8tbt by Molmil
Structure of human erythrocyte pyruvate kinase in complex with an allosteric activator Compound 2
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, MANGANESE (II) ION, POTASSIUM ION, ...
著者Jin, L, Padyana, A.
登録日2023-06-29
公開日2023-12-27
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Chemmedchem, 19, 2024
8TBU
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Structure of human erythrocyte pyruvate kinase in complex with an allosteric activator Compound 12
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, 6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one, MANGANESE (II) ION, ...
著者Jin, L, Padyana, A.
登録日2023-06-29
公開日2023-12-27
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Chemmedchem, 19, 2024
8TBS
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Structure of human erythrocyte pyruvate kinase in complex with an allosteric activator AG-946
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one, MANGANESE (II) ION, ...
著者Jin, L, Padyana, A.
登録日2023-06-29
公開日2023-12-27
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Chemmedchem, 19, 2024
5BOT
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X-RAY Co-structure of MMP-13 with ethyl 5-carbamoyl-1H-indole-2-carboxylate
分子名称: CALCIUM ION, Collagenase 3, ZINC ION, ...
著者Farrow, N.A, Padyana, A.K.
登録日2015-05-27
公開日2015-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
7RWG
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"Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192
分子名称: (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Jin, L, Padyana, A.K.
登録日2021-08-19
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
7RWH
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Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998
分子名称: 1,2-ETHANEDIOL, 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol, CHLORIDE ION, ...
著者Jin, L, Padyana, A.K.
登録日2021-08-19
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
7RW7
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Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9
分子名称: (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Jin, L, Padyana, A.K.
登録日2021-08-19
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
7RW5
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Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 1
分子名称: (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
著者Jin, L, Padyana, A.K.
登録日2021-08-19
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
4K5Z
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Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-2,3-dihydro-1H-isoindol-1-one
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-2,3-dihydro-1H-isoindol-1-one, Chymase, ...
著者Collins, B.K, Padyana, A.K.
登録日2013-04-15
公開日2013-05-29
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
4K69
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Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid
分子名称: (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, ...
著者Collins, B.K, Padyana, A.K.
登録日2013-04-15
公開日2013-05-29
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
4K60
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Crystal Structure of Human Chymase in Complex with Fragment 6-bromo-1,3-dihydro-2H-indol-2-one
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-bromo-1,3-dihydro-2H-indol-2-one, Chymase, ...
著者Collins, B.K, Padyana, A.K.
登録日2013-04-15
公開日2013-05-29
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
4K2Y
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Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-1,3-dihydro-2H-indol-2-one
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-1,3-dihydro-2H-indol-2-one, Chymase, ...
著者Collins, B.K, Padyana, A.K.
登録日2013-04-09
公開日2013-05-29
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
3S0N
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Crystal Structure of Human Chymase with Benzimidazolone Inhibitor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid, Chymase, ...
著者Qian, K.C, Farrow, N.A, Padyana, A.K.
登録日2011-05-13
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Benzimidazolone as potent chymase inhibitor: Modulation of reactive metabolite formation in the hydrophobic (P(1)) region.
Bioorg.Med.Chem.Lett., 21, 2011
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