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PDB: 803 件
7GQT
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Crystal Structure of Werner helicase fragment 517-945 in complex with ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, MAGNESIUM ION, ...
著者Classen, M, Benz, J, Brugger, D, Rudolph, M.G.
登録日2023-10-19
公開日2024-05-01
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase.
Nature, 629, 2024
7GQU
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Crystal Structure of Werner helicase fragment 517-945 in covalent complex with N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
分子名称: ADENOSINE-5'-DIPHOSPHATE, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, GLYCEROL, ...
著者Classen, M, Benz, J, Brugger, D, Tagliente, O, Rudolph, M.G.
登録日2023-10-19
公開日2024-05-01
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase.
Nature, 629, 2024
7GQS
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Crystal Structure of Werner helicase fragment 517-945 in complex with ADP
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ...
著者Classen, M, Benz, J, Brugger, D, Rudolph, M.G.
登録日2023-10-19
公開日2024-05-01
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase.
Nature, 629, 2024
7FU5
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Crystal Structure of human cyclic GMP-AMP synthase
分子名称: (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, SULFATE ION, ...
著者Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G.
登録日2023-02-08
公開日2024-02-21
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
7FUN
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Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
分子名称: (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid, CHLORIDE ION, Cyclic GMP-AMP synthase, ...
著者Leibrock, L, Benz, J, Groebke-Zbinden, K, Galley, G, Rudolph, M.G.
登録日2023-02-08
公開日2024-02-21
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
2YJ9
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CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2011-05-19
公開日2011-11-23
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
2YJ2
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CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE, CATHEPSIN L1, GLYCEROL
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2011-05-18
公開日2011-11-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
2XC0
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Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBV
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Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2Y5F
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FACTOR XA - CATION INHIBITOR COMPLEX
分子名称: (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-YL]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZINE-1,3-DIONE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
著者Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
登録日2011-01-13
公開日2011-12-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
2Y5H
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FACTOR XA - CATION INHIBITOR COMPLEX
分子名称: 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
著者Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
登録日2011-01-13
公開日2011-12-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
2Y5K
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Orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase
分子名称: 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA, FRUCTOSE-1,6-BISPHOSPHATASE 1
著者Ruf, A, Hebeisen, P, Haap, W, Kuhn, B, Mohr, P, Wessel, H.P, Zutter, U, Kirchner, S, Benz, J, Joseph, C, Alvarez-Sanchez, R, Gubler, M, Schott, B, Benardeau, A, Tozzo, E, Kitas, E.
登録日2011-01-14
公開日2011-05-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase.
Bioorg.Med.Chem.Lett., 21, 2011
2Y5L
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orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase
分子名称: FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
著者ruf, a, hebeisen, p, haap, w, kuhn, b, mohr, p, wessel, h.p, zutter, u, kirchner, s, benz, j, joseph, c, alvarez-sanchez, r, gubler, m, schott, b, benardeau, a, tozzo, e, kitas, e.
登録日2011-01-14
公開日2011-05-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase.
Bioorg.Med.Chem.Lett., 21, 2011
2Y5G
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FACTOR XA - CATION INHIBITOR COMPLEX
分子名称: 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
著者Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
登録日2011-01-13
公開日2011-12-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
2XBY
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Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBX
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Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Banner, D.W, Benz, J, Schlatter, D, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XC5
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Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
登録日2010-04-16
公開日2010-08-04
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBW
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Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XC4
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Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
登録日2010-04-16
公開日2010-08-04
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2YJC
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CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2011-05-19
公開日2011-11-23
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
2YJ8
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CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2011-05-19
公開日2011-11-23
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
2YJB
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CATHEPSIN L WITH A NITRILE INHIBITOR
分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Banner, D.W, Benz, J.M, Haap, W.
登録日2011-05-19
公開日2011-11-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
7FTG
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Crystal Structure of human cyclic GMP-AMP synthase in complex with cGAMP
分子名称: Cyclic GMP-AMP synthase, ZINC ION, cGAMP
著者Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G.
登録日2023-02-08
公開日2024-02-21
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
7FTF
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Crystal Structure of apo human cyclic GMP-AMP synthase
分子名称: 1,2-ETHANEDIOL, Cyclic GMP-AMP synthase, ZINC ION
著者Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G.
登録日2023-02-08
公開日2024-02-21
実験手法X-RAY DIFFRACTION (1.508 Å)
主引用文献Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
7FTH
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Crystal Structure of human cyclic GMP-AMP synthase in complex with cGAMP
分子名称: Cyclic GMP-AMP synthase, ZINC ION, cGAMP
著者Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G.
登録日2023-02-08
公開日2024-02-21
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published

226707

件を2024-10-30に公開中

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