2XJJ
 
 | | Structure of HSP90 with small molecule inhibitor bound | | 分子名称: | 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE, GLYCEROL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | 登録日 | 2010-07-06 | | 公開日 | 2010-08-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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6GT3
 | | Crystal Structure of the A2A-StaR2-bRIL562 in complex with AZD4635 at 2.0A resolution | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | 著者 | Borodovsky, A, Wang, Y, Deng, N, Ye, M, Stephen, T.L, Goodwin, K, Goodwin, R, Strittmatter, N, Shaw, J, Sachsenmeier, K, Clarke, J.D, Hay, C, Reimer, C, Andrews, S.P, Brown, G.A, Congreve, M, Cheng, R.K.Y, Dore, A.S, Mason, J.S, Marshall, F.H, Weir, M.P, Lyne, P, Woessner, R. | | 登録日 | 2018-06-15 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Small molecule AZD4635 inhibitor of A2AR signaling rescues immune cell function including CD103+ dendritic cells enhancing anti-tumor immunity
J Immunother Cancer, 2020
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2FDP
 | | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | | 分子名称: | Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE | | 著者 | Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D. | | 登録日 | 2005-12-14 | | 公開日 | 2006-01-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
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2XJX
 | | Structure of HSP90 with small molecule inhibitor bound | | 分子名称: | HEAT SHOCK PROTEIN HSP 90-ALPHA, Onalespib | | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | 登録日 | 2010-07-06 | | 公開日 | 2010-08-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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4KBB
 | | Structure of Botulinum neurotoxin B binding domain in complex with both synaptotagmin II and GD1a | | 分子名称: | Botulinum neurotoxin type B, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Berntsson, R.P.A, Peng, L, Dong, M, Stenmark, P. | | 登録日 | 2013-04-23 | | 公開日 | 2013-07-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure of dual receptor binding to botulinum neurotoxin B.
Nat Commun, 4, 2013
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2XDU
 | | Structure of HSP90 with small molecule inhibitor bound | | 分子名称: | 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, ... | | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | 登録日 | 2010-05-07 | | 公開日 | 2010-09-01 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2M35
 | | NMR study of k-Ssm1a | | 分子名称: | k-Ssm1a | | 著者 | King, G.F, Undheim, E.A, Mobli, M, Yang, S, Rong, M, Lai, R. | | 登録日 | 2013-01-09 | | 公開日 | 2014-01-15 | | 最終更新日 | 2023-06-14 | | 実験手法 | SOLUTION NMR | | 主引用文献 | NMR study of k-Ssm1a
To be Published
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2XHT
 | | Structure of HSP90 with small molecule inhibitor bound | | 分子名称: | (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | 登録日 | 2010-06-21 | | 公開日 | 2010-09-01 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XK2
 | | Structure of HSP90 with small molecule inhibitor bound | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | 登録日 | 2010-07-07 | | 公開日 | 2010-09-01 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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3ZPR
 | | Thermostabilised turkey beta1 adrenergic receptor with 4-methyl-2-(piperazin-1-yl) quinoline bound | | 分子名称: | 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ... | | 著者 | Christopher, J.A, Congreve, M, Dore, A.S, Marshall, F.H, Myszka, D.G, Brown, J, Koglin, M, Tehan, B, Errey, J.C, Tate, C.G, Warne, T. | | 登録日 | 2013-03-01 | | 公開日 | 2013-04-03 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
J.Med.Chem., 56, 2013
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3ZPQ
 | | Thermostabilised turkey beta1 adrenergic receptor with 4-(piperazin-1- yl)-1H-indole bound (compound 19) | | 分子名称: | 4-(PIPERAZIN-1-YL)-1H-INDOLE, BETA-1 ADRENERGIC RECEPTOR, CHOLESTEROL HEMISUCCINATE, ... | | 著者 | Christopher, J.A, Congreve, M, Dore, A.S, Marshall, F.H, Myszka, D.G, Brown, J, Koglin, M, Tehan, B, Errey, J.C, Tate, C.G, Warne, T. | | 登録日 | 2013-03-01 | | 公開日 | 2013-04-03 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
J.Med.Chem., 56, 2013
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2XDX
 | | Structure of HSP90 with small molecule inhibitor bound | | 分子名称: | 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | 登録日 | 2010-05-10 | | 公開日 | 2010-09-01 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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5XXH
 | | Crystal Structure Analysis of the CBP | | 分子名称: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ... | | 著者 | Xiang, Q, Zhang, Y, Wang, C, Song, M. | | 登録日 | 2017-07-04 | | 公開日 | 2018-06-13 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer.
Eur J Med Chem, 147, 2018
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2MUZ
 | | ssNMR structure of a designed rocker protein | | 分子名称: | designed rocker protein | | 著者 | Wang, T, Joh, N, Wu, Y, DeGrado, W.F, Hong, M. | | 登録日 | 2014-09-18 | | 公開日 | 2014-12-24 | | 最終更新日 | 2015-01-14 | | 実験手法 | SOLUTION NMR | | 主引用文献 | De novo design of a transmembrane Zn2+-transporting four-helix bundle.
Science, 346, 2014
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5Z1S
 | | Crystal Structure Analysis of the BRD4(1) | | 分子名称: | 1,2-ETHANEDIOL, 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | 著者 | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | 登録日 | 2017-12-28 | | 公開日 | 2019-01-02 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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5Z1R
 | | Crystal Structure Analysis of the BRD4 | | 分子名称: | 1,2-ETHANEDIOL, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | 著者 | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | 登録日 | 2017-12-28 | | 公開日 | 2019-01-02 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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5Z1T
 | | Crystal Structure Analysis of the BRD4(1) | | 分子名称: | 1,2-ETHANEDIOL, 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | 著者 | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | 登録日 | 2017-12-28 | | 公開日 | 2019-01-02 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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7JK8
 | | EmrE S64V mutant bound to tetra(4-fluorophenyl)phosphonium at pH 5.8 | | 分子名称: | Multidrug SMR transporter, tetrakis(4-fluorophenyl)phosphanium | | 著者 | Shcherbakov, A.A, Hisao, G, Mandala, V.S, Thomas, N.E, Soltani, M, Salter, E.A, Davis Jr, J.H, Henzler-Wildman, K.A, Hong, M. | | 登録日 | 2020-07-27 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLID-STATE NMR | | 主引用文献 | Structure and dynamics of the drug-bound bacterial transporter EmrE in lipid bilayers.
Nat Commun, 12, 2021
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2C93
 | | thrombin inhibitors | | 分子名称: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | 著者 | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | 登録日 | 2005-12-09 | | 公開日 | 2006-07-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C8Z
 | | thrombin inhibitors | | 分子名称: | 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | 著者 | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C8W
 | | thrombin inhibitors | | 分子名称: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | | 著者 | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C8X
 | | thrombin inhibitors | | 分子名称: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | 著者 | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C8Y
 | | thrombin inhibitors | | 分子名称: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ... | | 著者 | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2C90
 | | thrombin inhibitors | | 分子名称: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | 著者 | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | 登録日 | 2005-12-08 | | 公開日 | 2006-07-04 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2KHT
 | | NMR Structure of human alpha defensin HNP-1 | | 分子名称: | Neutrophil defensin 1 | | 著者 | Zhang, Y, Li, S, Doherty, T.F, Lubkowski, J, Lu, W, Li, J, Barinka, C, Hong, M. | | 登録日 | 2009-04-11 | | 公開日 | 2010-02-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLID-STATE NMR | | 主引用文献 | Resonance assignment and three-dimensional structure determination of a human alpha-defensin, HNP-1, by solid-state NMR.
J.Mol.Biol., 397, 2010
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