5EDS
 
 | | Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 | | 分子名称: | 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2015-10-21 | | 公開日 | 2015-12-30 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors.
J.Med.Chem., 59, 2016
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7WMT
 | | Crystal structure of small molecule 13 bound to human Nicotinamide N-methyltransferase | | 分子名称: | Nicotinamide N-methyltransferase, [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone | | 著者 | Yoshida, S, Uehara, S, Kondo, N, Takahashi, Y, Yamamoto, S, Kameda, A, Kawagoe, S, Inoue, N, Yamada, M, Yoshimura, N, Tachibana, Y. | | 登録日 | 2022-01-17 | | 公開日 | 2022-08-31 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides.
J.Med.Chem., 65, 2022
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7WMC
 | | Crystal structure of macrocyclic peptide 1 bound to human Nicotinamide N-methyltransferase | | 分子名称: | Nicotinamide N-methyltransferase, Peptide1 | | 著者 | Yoshida, S, Uehara, S, Kondo, N, Takahashi, Y, Yamamoto, S, Kameda, A, Kawagoe, S, Inoue, N, Yamada, M, Yoshimura, N, Tachibana, Y. | | 登録日 | 2022-01-14 | | 公開日 | 2022-08-31 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides.
J.Med.Chem., 65, 2022
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4J2T
 | | Inhibitor-bound Ca2+ ATPase | | 分子名称: | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate, PHOSPHATIDYLETHANOLAMINE, POTASSIUM ION, ... | | 著者 | Paulsen, E.S, Villadsen, J, Tenori, E, Liu, H, Lie, M.A, Bonde, D.F, Bublitz, M, Olesen, C, Autzen, H.E, Dach, I, Sehgal, P, Moller, J.V, Schiott, B, Nissen, P, Christensen, S.B. | | 登録日 | 2013-02-05 | | 公開日 | 2013-06-19 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase.
J.Med.Chem., 56, 2013
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7QB6
 | | Crystal Structure of Medicago truncatula Nodulin 13 (MtN13) in complex with 3-carboxybenzophenone | | 分子名称: | 3-benzoylbenzoic acid, MALONATE ION, Nodulin-13 | | 著者 | Grzechowiak, M, Ignasiak, M, Nowicka-Bauer, K, Marciniak, B, Jaskolski, M. | | 登録日 | 2021-11-18 | | 公開日 | 2022-10-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Does the presence of ground state complex between a PR-10 protein and a sensitizer affect the mechanism of sensitized photo-oxidation?
Free Radic Biol Med, 198, 2023
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4JL4
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2YKN
 | | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) | | 分子名称: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | | 著者 | Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D. | | 登録日 | 2011-05-28 | | 公開日 | 2011-08-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.
J.Med.Chem., 54, 2011
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2YKM
 | | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) | | 分子名称: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | | 著者 | Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D. | | 登録日 | 2011-05-28 | | 公開日 | 2011-08-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.
J.Med.Chem., 54, 2011
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4HCT
 | | Crystal structure of ITK in complex with compound 52 | | 分子名称: | 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide, Tyrosine-protein kinase ITK/TSK | | 著者 | Zapf, C.W, Gerstenberger, B.S, Xing, L, Limburg, D.C, Anderson, D.R, Caspers, N, Han, S, Aulabaugh, A, Kurumbail, R, Shakya, S, Li, X, Spaulding, V, Czerwinski, R.M, Seth, N, Medley, Q.G. | | 登録日 | 2012-10-01 | | 公開日 | 2012-11-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
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3FR5
 | | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors | | 分子名称: | 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid, Fatty acid-binding protein, adipocyte | | 著者 | Barf, T, Hammer, K, Lehmann, F, Haile, S, Axen, E, Medina, C, Uppenberg, J, Svensson, S, Rondahl, L, Lundb ck, T. | | 登録日 | 2009-01-08 | | 公開日 | 2009-03-10 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3FR2
 | | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors | | 分子名称: | 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid, Fatty acid-binding protein, adipocyte | | 著者 | Barf, T, Hammer, K, Lehmann, F, Haile, S, Axen, E, Medina, C, Rondahl, L, Uppenberg, J, Svensson, S, Lundb ck, T. | | 登録日 | 2009-01-08 | | 公開日 | 2009-03-10 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3FR4
 | | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors | | 分子名称: | 9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid, Fatty acid-binding protein, adipocyte | | 著者 | Barf, T, Hammer, K, Lehmann, F, Haile, S, Axen, E, Medina, C, Uppenberg, J, Svensson, S, Rondahl, L, Lundb ck, T. | | 登録日 | 2009-01-08 | | 公開日 | 2009-03-10 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3FBI
 | | Structure of the Mediator submodule Med7N/31 | | 分子名称: | Mediator of RNA polymerase II transcription subunit 31, Mediator of RNA polymerase II transcription subunit 7 | | 著者 | Koschubs, T, Seizl, M, Lariviere, L, Kurth, F, Baumli, S, Martin, D.E, Cramer, P. | | 登録日 | 2008-11-19 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Identification, structure, and functional requirement of the Mediator submodule Med7N/31
Embo J., 28, 2009
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3FBN
 | | Structure of the Mediator submodule Med7N/31 | | 分子名称: | Mediator of RNA polymerase II transcription subunit 31, Mediator of RNA polymerase II transcription subunit 7 | | 著者 | Koschubs, T, Seizl, M, Lariviere, L, Kurth, F, Baumli, S, Martin, D.E, Cramer, P. | | 登録日 | 2008-11-19 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (3.007 Å) | | 主引用文献 | Identification, structure, and functional requirement of the Mediator submodule Med7N/31
Embo J., 28, 2009
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3RJ1
 | | Architecture of the Mediator Head module | | 分子名称: | Mediator of RNA polymerase II transcription subunit 11, Mediator of RNA polymerase II transcription subunit 17, Mediator of RNA polymerase II transcription subunit 18, ... | | 著者 | Imasaki, T, Calero, G, Cai, G, Tsai, K.L, Yamada, K, Cardelli, F, Erdjument-Bromage, H, Tempst, P, Berger, I, Kornberg, G.L, Asturias, F.J, Kornberg, R.D, Takagi, Y. | | 登録日 | 2011-04-14 | | 公開日 | 2011-07-27 | | 最終更新日 | 2017-08-02 | | 実験手法 | X-RAY DIFFRACTION (4.3 Å) | | 主引用文献 | Architecture of the Mediator head module.
Nature, 475, 2011
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5N9J
 | | Core Mediator of transcriptional regulation | | 分子名称: | Mediator Complex Subunit 9, Mediator of RNA polymerase II transcription subunit 10, Mediator of RNA polymerase II transcription subunit 11, ... | | 著者 | Nozawa, K, Schneider, T.R, Cramer, P. | | 登録日 | 2017-02-25 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Core Mediator structure at 3.4 Angstrom extends model of transcription initiation complex.
Nature, 545, 2017
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3BH9
 | | Crystal Structure of RTY Phosphopeptide Bound to Human Class I MHC HLA-A2 | | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | 著者 | Mohammed, F, Cobbold, M, Zarling, A.L, Salim, M, Barrett-Wilt, G.A, Shabanowitz, J, Hunt, D.F, Engelhard, V.H, Willcox, B.E. | | 登録日 | 2007-11-28 | | 公開日 | 2008-10-21 | | 最終更新日 | 2017-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Phosphorylation-dependent interaction between antigenic peptides and MHC class I: a molecular basis for the presentation of transformed self
Nat.Immunol., 9, 2008
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3BH8
 | | Crystal Structure of RQA_M Phosphopeptide Bound to HUMAN Class I MHC HLA-A2 | | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | 著者 | Mohammed, F, Cobbold, M, Zarling, A.L, Salim, M, Barrett-Wilt, G.A, Shabanowitz, J, Hunt, D.F, Engelhard, V.H, Willcox, B.E. | | 登録日 | 2007-11-28 | | 公開日 | 2008-10-21 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Phosphorylation-dependent interaction between antigenic peptides and MHC class I: a molecular basis for the presentation of transformed self
Nat.Immunol., 9, 2008
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3BGM
 | | Crystal Structure of PKD2 Phosphopeptide Bound to Human Class I MHC HLA-A2 | | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | 著者 | Mohammed, F, Cobbold, M, Zarling, A.L, Salim, M, Barrett-Wilt, G.A, Shabanowitz, J, Hunt, D.F, Engelhard, V.H, Willcox, B.E. | | 登録日 | 2007-11-27 | | 公開日 | 2008-10-21 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Phosphorylation-dependent interaction between antigenic peptides and MHC class I: a molecular basis for the presentation of transformed self
Nat.Immunol., 9, 2008
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5ODD
 | | HUMAN MED26 N-TERMINAL DOMAIN (1-92) | | 分子名称: | Mediator of RNA polymerase II transcription subunit 26 | | 著者 | Lens, Z, Cantrelle, F.-X, Perruzini, R, Dewitte, F, Hanoulle, X, Villeret, V, Verger, A, Landrieu, I. | | 登録日 | 2017-07-05 | | 公開日 | 2017-11-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | SOLUTION NMR | | 主引用文献 | 1H, 15N and 13C assignments of the N-terminal domain of the Mediator complex subunit MED26.
Biomol.Nmr Assign., 10, 2016
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3BHB
 | | Crystal Structure of KMD Phosphopeptide Bound to Human Class I MHC HLA-A2 | | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | 著者 | Mohammed, F, Cobbold, M, Zarling, A.L, Salim, M, Barrett-Wilt, G.A, Shabanowitz, J, Hunt, D.F, Engelhard, V.H, Willcox, B.E. | | 登録日 | 2007-11-28 | | 公開日 | 2008-10-21 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Phosphorylation-dependent interaction between antigenic peptides and MHC class I: a molecular basis for the presentation of transformed self
Nat.Immunol., 9, 2008
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2L23
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6F2L
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7RWG
 | | "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
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7RWH
 | | 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
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