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PDB: 49 件
3INF
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BU of 3inf by Molmil
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
3IOP
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BU of 3iop by Molmil
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
3IN3
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BU of 3in3 by Molmil
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
3INH
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BU of 3inh by Molmil
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
3ION
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BU of 3ion by Molmil
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
3FY1
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BU of 3fy1 by Molmil
The Acidic Mammalian Chitinase catalytic domain in complex with methylallosamidin
分子名称: 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-allopyranose, ALLOSAMIZOLINE, Acidic mammalian chitinase
著者Olland, A.M.
登録日2009-01-21
公開日2009-03-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Triad of polar residues implicated in pH specificity of acidic mammalian chitinase.
Protein Sci., 18, 2009
3FXY
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BU of 3fxy by Molmil
Acidic Mammalian Chinase, Catalytic Domain
分子名称: Acidic mammalian chitinase
著者Olland, A.M.
登録日2009-01-21
公開日2009-03-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Triad of polar residues implicated in pH specificity of acidic mammalian chitinase.
Protein Sci., 18, 2009
6WMW
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BU of 6wmw by Molmil
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
2ZE1
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BU of 2ze1 by Molmil
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
2ZDZ
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BU of 2zdz by Molmil
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
1ZUC
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BU of 1zuc by Molmil
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
6MAU
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BU of 6mau by Molmil
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
8U0Q
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BU of 8u0q by Molmil
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
3RKZ
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BU of 3rkz by Molmil
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
3S7M
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BU of 3s7m by Molmil
Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors
分子名称: (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
著者Chopra, R, Olland, A, Svenson, K.
登録日2011-05-26
公開日2011-08-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Bioorg.Med.Chem.Lett., 21, 2011
3S7L
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BU of 3s7l by Molmil
Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors
分子名称: (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
著者Chopra, R, Olland, A, Svenson, K.
登録日2011-05-26
公開日2011-08-31
実験手法X-RAY DIFFRACTION (2.162 Å)
主引用文献New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Bioorg.Med.Chem.Lett., 21, 2011
1CJX
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BU of 1cjx by Molmil
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
2AGZ
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BU of 2agz by Molmil
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
2AH1
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BU of 2ah1 by Molmil
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
2AGX
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BU of 2agx by Molmil
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
2AGW
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BU of 2agw by Molmil
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
2AH0
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BU of 2ah0 by Molmil
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
2AGL
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BU of 2agl by Molmil
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
2AGY
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BU of 2agy by Molmil
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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