4AYY
 
 | | Human thrombin - inhibitor complex | | Descriptor: | (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', ... | | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | | Deposit date: | 2012-06-22 | | Release date: | 2012-08-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
|
|
4BS6
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | Descriptor: | (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN S, GLYCEROL | | Authors: | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | | Deposit date: | 2013-06-07 | | Release date: | 2014-06-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Cathepsin S Nitrile Inhibitors
To be Published
|
|
4BQV
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | Descriptor: | (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide, CATHEPSIN S | | Authors: | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | | Deposit date: | 2013-06-03 | | Release date: | 2014-06-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Cathepsin S Nitrile Inhibitors
To be Published
|
|
4BPV
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | Descriptor: | (4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide, CATHEPSIN S | | Authors: | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | | Deposit date: | 2013-05-28 | | Release date: | 2014-06-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cathepsin S Nitrile Inhibitors
To be Published
|
|
4RVE
 | | THE CRYSTAL STRUCTURE OF ECORV ENDONUCLEASE AND OF ITS COMPLEXES WITH COGNATE AND NON-COGNATE DNA SEGMENTS | | Descriptor: | DNA (5'-D(*GP*GP*GP*AP*TP*AP*TP*CP*CP*C)-3'), PROTEIN (ECO RV (E.C.3.1.21.4)) | | Authors: | Winkler, F.K, Banner, D.W, Oefner, C, Tsernoglou, D, Brown, R.S, Heathman, S.P, Bryan, R.K, Martin, P.D, Petratos, K, Wilso, K.S. | | Deposit date: | 1993-02-18 | | Release date: | 1993-04-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The crystal structure of EcoRV endonuclease and of its complexes with cognate and non-cognate DNA fragments.
EMBO J., 12, 1993
|
|
2JKH
 | | Factor Xa - cation inhibitor complex | | Descriptor: | 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Salonen, L.M, Bucher, C, Banner, D.W, Benz, J, Haap, W, Mary, J.L, Schweizer, W.B, Seiler, P, Kuster, O, Diederich, F. | | Deposit date: | 2008-08-28 | | Release date: | 2009-01-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Cation-Pi Interactions at the Active Site of Factor Xa: Dramatic Enhancement Upon Stepwise N-Alkylation of Ammonium Ions.
Angew.Chem.Int.Ed.Engl., 48, 2009
|
|
2FYO
 | | Crystal structure of rat carnitine palmitoyltransferase 2 in space group P43212 | | Descriptor: | Carnitine O-palmitoyltransferase II, mitochondrial | | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | Deposit date: | 2006-02-08 | | Release date: | 2007-02-08 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment
Structure, 14, 2006
|
|
2FW3
 | | Crystal structure of rat carnitine palmitoyltransferase 2 in complex with antidiabetic drug ST1326 | | Descriptor: | (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUTANOATE, Carnitine O-palmitoyltransferase II, mitochondrial | | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | Deposit date: | 2006-02-01 | | Release date: | 2007-02-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment
Structure, 14, 2006
|
|
4AFZ
 | | Human Chymase - Fynomer Complex | | Descriptor: | CHYMASE, D(-)-TARTARIC ACID, FYNOMER | | Authors: | Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M. | | Deposit date: | 2012-01-23 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
|
|
4AFQ
 | | Human Chymase - Fynomer Complex | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHYMASE, CITRATE ANION, ... | | Authors: | Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M. | | Deposit date: | 2012-01-23 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
|
|
2BZ6
 | | Orally available Factor7a inhibitor | | Descriptor: | (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Obst-Sander, U, Hilpert, K, Kuehne, H, Banner, D.W, Boehm, H.J, Stahl, M, Ackermann, J, Alig, L, Weber, L, Wessel, H.P, Riederer, M.A, Tschopp, T.B, Lave, T. | | Deposit date: | 2005-08-11 | | Release date: | 2006-02-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Dose-Dependant Antithrombotic Activity of an Orally Active Tissue Factor/Factor Viia Inhibitor without Concomitant Enhancement of Bleeding Propensity.
Bioorg.Med.Chem., 14, 2006
|
|
2CF9
 | | Complex of recombinant human thrombin with an inhibitor | | Descriptor: | 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | | Authors: | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | Deposit date: | 2006-02-17 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
|
|
2BOK
 | | Factor Xa - cation | | Descriptor: | COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM | | Authors: | Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F. | | Deposit date: | 2005-04-12 | | Release date: | 2005-06-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand
Angew.Chem.Int.Ed.Engl., 44, 2005
|
|
2CF8
 | | Complex of recombinant human thrombin with an inhibitor | | Descriptor: | 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | | Authors: | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | Deposit date: | 2006-02-17 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
|
|
2DEB
 | | Crystal structure of rat carnitine palmitoyltransferase 2 in space group C2221 | | Descriptor: | COENZYME A, Carnitine O-palmitoyltransferase II, mitochondrial, ... | | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | Deposit date: | 2006-02-10 | | Release date: | 2007-02-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment
Structure, 14, 2006
|
|
2CN0
 | | Complex of Recombinant Human Thrombin with a Designed Inhibitor | | Descriptor: | 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ... | | Authors: | Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | Deposit date: | 2006-05-17 | | Release date: | 2006-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket
Chemmedchem, 1, 2006
|
|
1VZQ
 | | Complex of thrombin with designed inhibitor 7165 | | Descriptor: | 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN VARIANT-2, ... | | Authors: | Shaerer, K, Morgenthaler, M, Seiler, P, Diederich, F, Banner, D.W, Tschopp, T, Obst-Sander, U. | | Deposit date: | 2004-05-24 | | Release date: | 2005-06-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Enantiomerically Pure Thrombin Inhibitors for Exploring the Molecular-Recognition Features of the Oxyanion Hole
Helv.Chim.Acta, 87, 2004
|
|
1W7X
 | | Factor7 - 413 complex | | Descriptor: | (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ... | | Authors: | Ackermann, J, Alig, L, Banner, D.W, Boehm, H.-J, Groebke-Zbinden, K, Hilpert, K, Lave, T, Kuehne, H, Obst-Sander, U, Riederer, M.A, Stahl, M, Tschopp, T.B, Weber, L, Wessel, H.P. | | Deposit date: | 2004-09-14 | | Release date: | 2005-10-25 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
1W8B
 | | Factor7 - 413 complex | | Descriptor: | (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION | | Authors: | Ackermann, J, Alig, L, Banner, D.W, Boehm, H.-J, Groebke-Zbinden, K, Hilpert, K, Lave, T, Kuehne, H, Obst-Sander, U, Riederer, M.A, Stahl, M, Tschopp, T.B, Weber, L, Wessel, H.P. | | Deposit date: | 2004-09-17 | | Release date: | 2005-10-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
|
|
2RVE
 | | THE CRYSTAL STRUCTURE OF ECORV ENDONUCLEASE AND OF ITS COMPLEXES WITH COGNATE AND NON-COGNATE DNA SEGMENTS | | Descriptor: | DNA (5'-D(*CP*GP*AP*GP*CP*TP*CP*G)-3'), PROTEIN (ECO RV (E.C.3.1.21.4)) | | Authors: | Winkler, F.K, Banner, D.W, Oefner, C, Tsernoglou, D, Brown, R.S, Heathman, S.P, Bryan, R.K, Martin, P.D, Petratos, K, Wilson, K.S. | | Deposit date: | 1991-03-19 | | Release date: | 1992-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The crystal structure of EcoRV endonuclease and of its complexes with cognate and non-cognate DNA fragments.
EMBO J., 12, 1993
|
|
2VWL
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
|
|
2VVV
 | | Aminopyrrolidine-related triazole Factor Xa inhibitor | | Descriptor: | 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-12 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
|
|
2VWO
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
|
|
2VWM
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
|
|
2VWN
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | | Deposit date: | 2008-06-26 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
|
|
