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PDB: 803 件
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2011-11-30
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
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
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
3MNP
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Crystal structure of the agonist form of mouse glucocorticoid receptor stabilized by (A611V, V708A, E711G) mutations at 1.50A
分子名称: DEXAMETHASONE, GLYCEROL, Glucocorticoid receptor, ...
著者Schoch, G.A, Seitz, T, Benz, J, Banner, D, Stihle, M, D'Arcy, B, Thoma, R, Sterner, R, Hennig, M, Ruf, A.
登録日2010-04-22
公開日2010-09-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Enhancing the stability and solubility of the glucocorticoid receptor ligand-binding domain by high-throughput library screening.
J.Mol.Biol., 403, 2010
3MNE
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Crystal structure of the agonist form of mouse glucocorticoid receptor stabilized by F608S mutation at 1.96A
分子名称: DEXAMETHASONE, GLYCEROL, Glucocorticoid receptor, ...
著者Schoch, G.A, Seitz, T, Benz, J, Banner, D, Stihle, M, D'Arcy, B, Thoma, R, Sterner, R, Hennig, M, Ruf, A.
登録日2010-04-21
公開日2010-09-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Enhancing the stability and solubility of the glucocorticoid receptor ligand-binding domain by high-throughput library screening.
J.Mol.Biol., 403, 2010
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
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
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
3MNO
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Crystal structure of the agonist form of mouse glucocorticoid receptor stabilized by (A611V, F608S) mutations at 1.55A
分子名称: DEXAMETHASONE, GLYCEROL, Glucocorticoid receptor, ...
著者Schoch, G.A, Seitz, T, Benz, J, Banner, D, Stihle, M, D'Arcy, B, Thoma, R, Sterner, R, Hennig, M, Ruf, A.
登録日2010-04-22
公開日2010-09-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Enhancing the stability and solubility of the glucocorticoid receptor ligand-binding domain by high-throughput library screening.
J.Mol.Biol., 403, 2010
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
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2024-05-01
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
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
3ODI
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Crystal structure of cyclophilin A in complex with Voclosporin E-ISA247
分子名称: Cyclophilin A, Voclosporin
著者Kuglstatter, A, Stihle, M, Benz, J, Hennig, M.
登録日2010-08-11
公開日2011-02-16
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin).
Acta Crystallogr.,Sect.D, 67, 2011
3ODL
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Crystal structure of cyclophilin A in complex with Voclosporin Z-ISA247
分子名称: Cyclophilin A, Voclosporin
著者Kuglstatter, A, Stihle, M, Benz, J, Hennig, M.
登録日2010-08-11
公開日2011-02-16
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin).
Acta Crystallogr.,Sect.D, 67, 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
4PYN
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Humanized rat COMT in complex with SAH
分子名称: CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYL
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BU of 4pyl by Molmil
Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYK
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human COMT, double domain swap
分子名称: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYM
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humanized rat apo-COMT bound to sulphate
分子名称: Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7F
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BU of 4p7f by Molmil
Mouse apo-COMT
分子名称: Catechol O-methyltransferase, HYDROGENPHOSPHATE ION, PHOSPHATE ION, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7K
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Rat COMT in complex with sinefungin
分子名称: ACETATE ION, Catechol O-methyltransferase, L(+)-TARTARIC ACID, ...
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYI
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human apo COMT
分子名称: Catechol O-methyltransferase, SODIUM ION
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
8S1K
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Crystal Structure of human FABP4 in complex with 2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
分子名称: (6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst-Sander, U, Rudolph, M.G.
登録日2024-02-15
公開日2024-03-06
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
4P7J
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Rat apo-COMT sulfate bound
分子名称: Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION
著者Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2014-03-27
公開日2014-06-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014

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