2O1Y
 
 | | Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand | | 分子名称: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-X | | 著者 | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | | 登録日 | 2006-11-29 | | 公開日 | 2007-02-27 | | 最終更新日 | 2023-12-27 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
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6NCN
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6NCO
 | | Fragment-based Discovery of an apoE4 Stabilizer | | 分子名称: | 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E | | 著者 | Jakob, C.G, Qiu, W. | | 登録日 | 2018-12-11 | | 公開日 | 2019-04-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.707 Å) | | 主引用文献 | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
J.Med.Chem., 62, 2019
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1DHM
 | | DNA-BINDING DOMAIN OF E2 FROM HUMAN PAPILLOMAVIRUS-31, NMR, MINIMIZED AVERAGE STRUCTURE | | 分子名称: | E2 PROTEIN | | 著者 | Liang, H, Petros, A.P, Meadows, R.P, Yoon, H.S, Egan, D.A, Walter, K, Holzman, T.F, Robins, T, Fesik, S.W. | | 登録日 | 1995-08-15 | | 公開日 | 1996-12-07 | | 最終更新日 | 2024-04-10 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure of the DNA-binding domain of a human papillomavirus E2 protein: evidence for flexible DNA-binding regions.
Biochemistry, 35, 1996
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5WI1
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5VKC
 | | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | | 分子名称: | 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ZINC ION | | 著者 | Judge, R.A, Souers, A.J. | | 登録日 | 2017-04-21 | | 公開日 | 2017-05-03 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
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5WI0
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1IRS
 | | IRS-1 PTB DOMAIN COMPLEXED WITH A IL-4 RECEPTOR PHOSPHOPEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE | | 分子名称: | IL-4 RECEPTOR PHOSPHOPEPTIDE, IRS-1 | | 著者 | Zhou, M.-M, Huang, B, Olejniczak, E.T, Meadows, R.P, Shuker, S.B, Miyazaki, M, Trub, T, Shoelson, S.E, Feisk, S.W. | | 登録日 | 1996-03-22 | | 公開日 | 1997-05-15 | | 最終更新日 | 2024-10-09 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural basis for IL-4 receptor phosphopeptide recognition by the IRS-1 PTB domain.
Nat.Struct.Biol., 3, 1996
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5K0M
 | | Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED | | 分子名称: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine, Polycomb protein EED | | 著者 | Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C. | | 登録日 | 2016-05-17 | | 公開日 | 2017-01-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.
Nat. Chem. Biol., 13, 2017
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8DYF
 | | IL17A homodimer bound to Compound 10 | | 分子名称: | (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A | | 著者 | Argiriadi, M.A, Goedken, E.R. | | 登録日 | 2022-08-04 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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8DYG
 | | IL17A homodimer bound to Compound 7 | | 分子名称: | (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A | | 著者 | Argiriadi, M.A, Goedken, E.R. | | 登録日 | 2022-08-04 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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8DYH
 | | IL17A homodimer bound to Compound 6 | | 分子名称: | (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A | | 著者 | Argiriadi, M.A, Goedken, E.R. | | 登録日 | 2022-08-04 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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8DYI
 | | IL17A homodimer bound to Compound 5 | | 分子名称: | (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A | | 著者 | Argiriadi, M.A, Goedken, E.R. | | 登録日 | 2022-08-04 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
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6B4U
 | | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | | 分子名称: | 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Judge, R.A, Souers, A.J. | | 登録日 | 2017-09-27 | | 公開日 | 2017-10-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
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6B4L
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3OWD
 | | Crystal Structure of HSP90 with N-Aryl-benzimidazolone II | | 分子名称: | Heat shock protein HSP 90-alpha, N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide | | 著者 | Park, C.H. | | 登録日 | 2010-09-17 | | 公開日 | 2011-09-21 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3OWB
 | | Crystal Structure of HSP90 with VER-49009 | | 分子名称: | 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE, Heat shock protein HSP 90-alpha | | 著者 | Park, C.H. | | 登録日 | 2010-09-17 | | 公開日 | 2011-09-21 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3OW6
 | | Crystal Structure of HSP90 with N-Aryl-benzimidazolone I | | 分子名称: | 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one, Heat shock protein HSP 90-alpha | | 著者 | Park, C.H. | | 登録日 | 2010-09-17 | | 公開日 | 2011-09-21 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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6X83
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6X81
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6X85
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6X82
 | | Crystal Structure of TNFalpha with isoquinoline compound 4 | | 分子名称: | 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline, Tumor necrosis factor | | 著者 | Longenecker, K.L, Stoll, V.S. | | 登録日 | 2020-06-01 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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6X86
 | | Crystal Structure of TNFalpha with indolinone compound 11 | | 分子名称: | 3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile, Tumor necrosis factor | | 著者 | Longenecker, K.L, Stoll, V.S. | | 登録日 | 2020-06-01 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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4QSR
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) with bound MPD | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATPase family AAA domain-containing protein 2, GLYCEROL, ... | | 著者 | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2014-07-06 | | 公開日 | 2014-07-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSX
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 3'-deoxy thymidine | | 分子名称: | 1,2-ETHANEDIOL, 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, ATPase family AAA domain-containing protein 2, ... | | 著者 | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2014-07-06 | | 公開日 | 2014-07-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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