3INF
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![BU of 3inf by Molmil](/molmil-images/mine/3inf) | Bace1 with the aminohydantoin Compound 37 | 分子名称: | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | 著者 | Olland, A.M, Chopra, R. | 登録日 | 2009-08-12 | 公開日 | 2010-03-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.852 Å) | 主引用文献 | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J.Med.Chem., 53, 2010
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3IOP
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![BU of 3iop by Molmil](/molmil-images/mine/3iop) | PDK-1 in complex with the inhibitor Compound-8i | 分子名称: | 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1 | 著者 | Olland, A.M. | 登録日 | 2009-08-14 | 公開日 | 2010-02-16 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1). Eur.J.Med.Chem., 45, 2010
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3IN3
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![BU of 3in3 by Molmil](/molmil-images/mine/3in3) | Bace1 with Compound 30 | 分子名称: | (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | 著者 | Olland, A.M. | 登録日 | 2009-08-11 | 公開日 | 2010-01-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors. Bioorg.Med.Chem., 18, 2010
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3INH
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![BU of 3inh by Molmil](/molmil-images/mine/3inh) | Bace1 with the aminohydantoin Compound R-58 | 分子名称: | (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | 著者 | Olland, A.M, Chopra, R. | 登録日 | 2009-08-12 | 公開日 | 2010-03-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J.Med.Chem., 53, 2010
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3ION
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![BU of 3ion by Molmil](/molmil-images/mine/3ion) | PDK1 in complex with Compound 8h | 分子名称: | 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION | 著者 | Olland, A.M. | 登録日 | 2009-08-14 | 公開日 | 2010-02-09 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1). Eur.J.Med.Chem., 45, 2010
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3FY1
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![BU of 3fy1 by Molmil](/molmil-images/mine/3fy1) | |
3FXY
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![BU of 3fxy by Molmil](/molmil-images/mine/3fxy) | |
6WMW
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![BU of 6wmw by Molmil](/molmil-images/mine/6wmw) | GFRAL receptor bound with two antibody Fabs (3P10, 25M22) | 分子名称: | FAB25M22 heavy chain fragment, FAB25M22 light chain, FAB3P10 heavy chain fragment, ... | 著者 | White, A, Lakshminarasimhan, D, Olland, A, Suto, R.K. | 登録日 | 2020-04-21 | 公開日 | 2020-07-15 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.91 Å) | 主引用文献 | Antibody-mediated inhibition of GDF15-GFRAL activity reverses cancer cachexia in mice. Nat Med, 26, 2020
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2ZE1
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![BU of 2ze1 by Molmil](/molmil-images/mine/2ze1) | X-ray structure of Bace-1 in complex with compound 6g | 分子名称: | 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide, Beta-secretase 1 | 著者 | Chopra, R, Olland, A. | 登録日 | 2007-12-05 | 公開日 | 2008-12-09 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets. Bioorg.Med.Chem.Lett., 18, 2008
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2ZDZ
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![BU of 2zdz by Molmil](/molmil-images/mine/2zdz) | X-ray structure of Bace-1 in complex with compound 3.b.10 | 分子名称: | Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide | 著者 | Chopra, R, Olland, A. | 登録日 | 2007-12-04 | 公開日 | 2008-12-09 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets. Bioorg.Med.Chem.Lett., 18, 2008
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1ZUC
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![BU of 1zuc by Molmil](/molmil-images/mine/1zuc) | Progesterone receptor ligand binding domain in complex with the nonsteroidal agonist tanaproget | 分子名称: | 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE, Progesterone receptor, SULFATE ION | 著者 | Zhang, Z, Olland, A.M, Zhu, Y, Cohen, J, Berrodin, T, Chippari, S, Appavu, C, Li, S, Wilhem, J, Chopra, R, Fensome, A, Zhang, P, Wrobel, J, Unwalla, R.J, Lyttle, C.R, Winneker, R.C. | 登録日 | 2005-05-30 | 公開日 | 2005-07-05 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Molecular and pharmacological properties of a potent and selective novel nonsteroidal progesterone receptor agonist tanaproget J.Biol.Chem., 280, 2005
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6MAU
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![BU of 6mau by Molmil](/molmil-images/mine/6mau) | Crystal structure of human BRD4(1) in complex with CN210 (compound 19) | 分子名称: | 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol, Bromodomain-containing protein 4, GLYCEROL | 著者 | Nadupalli, A, Fontano, E, Connors, C.R, Chan, S.G, Olland, A.M, Lakshminarasimhan, D, White, A, Suto, R.K. | 登録日 | 2018-08-28 | 公開日 | 2019-04-03 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. Bioorg. Med. Chem. Lett., 29, 2019
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8U0Q
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![BU of 8u0q by Molmil](/molmil-images/mine/8u0q) | Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series | 分子名称: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Dementiev, A.A, Michino, M, Vendome, J, Ginn, J, Bryk, R, Olland, A. | 登録日 | 2023-08-29 | 公開日 | 2024-01-03 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors. Acs Bio Med Chem Au, 3, 2023
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3RKZ
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![BU of 3rkz by Molmil](/molmil-images/mine/3rkz) | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model. | 分子名称: | (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha | 著者 | Zapf, C.W, Bloom, J.D, Li, Z, Dushin, R.G, Nittoli, T, Otteng, M, Nikitenko, A, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Olland, A, Johnson, M, Levin, J.I. | 登録日 | 2011-04-18 | 公開日 | 2011-07-13 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.5693 Å) | 主引用文献 | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor which significantly decreases tumor volume in a mouse xenograft model. Bioorg.Med.Chem.Lett., 21, 2011
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3S7M
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3S7L
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![BU of 3s7l by Molmil](/molmil-images/mine/3s7l) | |
1CJX
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![BU of 1cjx by Molmil](/molmil-images/mine/1cjx) | CRYSTAL STRUCTURE OF PSEUDOMONAS FLUORESCENS HPPD | 分子名称: | 4-HYDROXYPHENYLPYRUVATE DIOXYGENASE, ACETATE ION, ETHYL MERCURY ION, ... | 著者 | Serre, L, Sailland, A, Sy, D, Boudec, P, Rolland, A, Pebay-Peroulla, E, Cohen-Addad, C. | 登録日 | 1999-04-20 | 公開日 | 2000-04-26 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Crystal structure of Pseudomonas fluorescens 4-hydroxyphenylpyruvate dioxygenase: an enzyme involved in the tyrosine degradation pathway. Structure Fold.Des., 7, 1999
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2AGZ
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![BU of 2agz by Molmil](/molmil-images/mine/2agz) | Crystal structure of the carbinolamine intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. F222 form | 分子名称: | (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL, Aromatic amine dehydrogenase, ZINC ION | 著者 | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | 登録日 | 2005-07-27 | 公開日 | 2006-04-25 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AH1
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![BU of 2ah1 by Molmil](/molmil-images/mine/2ah1) | Crystal structure of aromatic amine dehydrogenase (AADH) from Alcaligenes faecalis | 分子名称: | Aromatic amine dehydrogenase | 著者 | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | 登録日 | 2005-07-27 | 公開日 | 2006-04-25 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AGX
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![BU of 2agx by Molmil](/molmil-images/mine/2agx) | Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. P212121 form | 分子名称: | 2-(1H-INDOL-3-YL)ETHANIMINE, Aromatic amine dehydrogenase | 著者 | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | 登録日 | 2005-07-27 | 公開日 | 2006-04-25 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AGW
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![BU of 2agw by Molmil](/molmil-images/mine/2agw) | Crystal structure of tryptamine-reduced aromatic amine dehydrogenase (AADH) from Alcaligenes faecalis in complex with tryptamine | 分子名称: | 2-(1H-INDOL-3-YL)ETHANAMINE, Aromatic amine dehydrogenase | 著者 | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | 登録日 | 2005-07-27 | 公開日 | 2006-04-25 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AH0
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![BU of 2ah0 by Molmil](/molmil-images/mine/2ah0) | Crystal structure of the carbinolamine intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. Monoclinic form | 分子名称: | (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL, 2-(1H-INDOL-3-YL)ETHANIMINE, Aromatic amine dehydrogenase | 著者 | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | 登録日 | 2005-07-27 | 公開日 | 2006-04-25 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AGL
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![BU of 2agl by Molmil](/molmil-images/mine/2agl) | Crystal structure of the phenylhydrazine adduct of aromatic amine dehydrogenase from Alcaligenes faecalis | 分子名称: | 1-PHENYLHYDRAZINE, Aromatic amine dehydrogenase | 著者 | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | 登録日 | 2005-07-27 | 公開日 | 2006-04-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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2AGY
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![BU of 2agy by Molmil](/molmil-images/mine/2agy) | Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. Monoclinic form | 分子名称: | 2-(1H-INDOL-3-YL)ETHANIMINE, Aromatic amine dehydrogenase | 著者 | Masgrau, L, Roujeinikova, A, Johannissen, L.O, Hothi, P, Basran, J, Ranaghan, K.E, Mulholland, A.J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | 登録日 | 2005-07-27 | 公開日 | 2006-04-25 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Atomic description of an enzyme reaction dominated by proton tunneling Science, 312, 2006
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