1BGN
| P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND ARG 269 REPLACED BY THR (R269T), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | Authors: | Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H. | Deposit date: | 1998-05-29 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Interdomain binding of NADPH in p-hydroxybenzoate hydroxylase as suggested by kinetic, crystallographic and modeling studies of histidine 162 and arginine 269 variants. J.Biol.Chem., 273, 1998
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6EZQ
| human Serum Albumin complexed with NBD-C12 fatty acid | Descriptor: | 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid, Serum albumin | Authors: | Wenskowsky, L, Liesum, A, Schreuder, H.A. | Deposit date: | 2017-11-16 | Release date: | 2017-12-13 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Identification and Characterization of a Single High-Affinity Fatty Acid Binding Site in Human Serum Albumin. Angew. Chem. Int. Ed. Engl., 57, 2018
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1BF3
| P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND ARG 42 REPLACED BY LYS (R42K), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | Authors: | Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H. | Deposit date: | 1998-05-26 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Lys42 and Ser42 variants of p-hydroxybenzoate hydroxylase from Pseudomonas fluorescens reveal that Arg42 is essential for NADPH binding. Eur.J.Biochem., 253, 1998
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1BKW
| p-Hydroxybenzoate hydroxylase (phbh) mutant with cys116 replaced by ser (c116s) and arg44 replaced by lys (r44k), in complex with fad and 4-hydroxybenzoic acid | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | Authors: | Eppink, M.H, Schreuder, H.A, Van Berkel, W.J. | Deposit date: | 1998-07-13 | Release date: | 1998-07-22 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and function of mutant Arg44Lys of 4-hydroxybenzoate hydroxylase implications for NADPH binding. Eur.J.Biochem., 231, 1995
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1CC4
| PHE161 AND ARG166 VARIANTS OF P-HYDROXYBENZOATE HYDROXYLASE. IMPLICATIONS FOR NADPH RECOGNITION AND STRUCTURAL STABILITY. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | Authors: | Eppink, M.H.M, Bunthof, C, Schreuder, H.A, Van Berkel, W.J.H. | Deposit date: | 1999-03-04 | Release date: | 1999-03-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Phe161 and Arg166 variants of p-hydroxybenzoate hydroxylase. Implications for NADPH recognition and structural stability. Febs Lett., 443, 1999
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1CC6
| PHE161 AND ARG166 VARIANTS OF P-HYDROXYBENZOATE HYDROXYLASE. IMPLICATIONS FOR NADPH RECOGNITION AND STRUCTURAL STABILITY. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | Authors: | Eppink, M.H.M, Bunthof, C, Schreuder, H.A, Van Berkel, W.J.H. | Deposit date: | 1999-03-04 | Release date: | 1999-03-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Phe161 and Arg166 variants of p-hydroxybenzoate hydroxylase. Implications for NADPH recognition and structural stability. Febs Lett., 443, 1999
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4UIB
| Crystal structure of 3p in complex with tafCPB | Descriptor: | (2S)-6-AMINO-2-[[(1R)-1-(CYCLOHEXYLMETHYL)-2-OXO-2-[[(2S)-1,7,7-TRIMETHYLNORBORNAN-2-YL]AMINO]ETHYL]ARBAMOYLAMINO]HEXANOIC ACID, ACETATE ION, CARBOXYPEPTIDASE B, ... | Authors: | Halland, N, Broenstrup, M, Czech, J, Czechtizky, W, Evers, A, Follmann, M, Kohlmann, M, Schiell, M, Kurz, M, Schreuder, H.A, Kallus, C. | Deposit date: | 2015-03-27 | Release date: | 2015-06-03 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (Tafia) from Natural Product Anabaenopeptin. J.Med.Chem., 58, 2015
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4UIA
| Crystal structure of 3a in complex with tafCPB | Descriptor: | (2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid, CARBOXYPEPTIDASE B, ZINC ION | Authors: | Halland, N, Broenstrup, M, Czech, J, Czechtizky, W, Evers, A, Follmann, M, Kohlmann, M, Schiell, M, Kurz, M, Schreuder, H.A, Kallus, C. | Deposit date: | 2015-03-27 | Release date: | 2015-06-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (Tafia) from Natural Product Anabaenopeptin. J.Med.Chem., 58, 2015
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2AER
| Crystal Structure of Benzamidine-Factor VIIa/Soluble Tissue Factor complex. | Descriptor: | BENZAMIDINE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Bajaj, S.P, Schmidt, A.E, Padmanabhan, K, Bajaj, M.S, Liesum, A, Dumas, J, Prevost, D, Schreuder, H. | Deposit date: | 2005-07-23 | Release date: | 2006-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | High Resolution Structures of p-Aminobenzamidine- and Benzamidine-VIIa/Soluble Tissue Factor: Unpredicted conformation of the 192-193 peptide bond and mapping of Ca2+, Mg2+, Na+ and Zn2+ sites in factor VIIa J.Biol.Chem., 281, 2006
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2BOH
| Crystal structure of factor Xa in complex with compound "1" | Descriptor: | 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR XA | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | Deposit date: | 2005-04-11 | Release date: | 2006-04-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography. J.Med.Chem., 48, 2005
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2BQ7
| Crystal structure of factor Xa in complex with 43 | Descriptor: | CALCIUM ION, COAGULATION FACTOR X, FACTOR XA, ... | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | Deposit date: | 2005-04-27 | Release date: | 2006-04-26 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography. J.Med.Chem., 48, 2005
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2BQW
| CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45 | Descriptor: | 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR X, ... | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | Deposit date: | 2005-04-28 | Release date: | 2006-04-26 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography. J.Med.Chem., 48, 2005
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2BQ6
| Crystal structure of factor Xa in complex with 21 | Descriptor: | 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR X, ... | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | Deposit date: | 2005-04-27 | Release date: | 2006-04-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography. J.Med.Chem., 48, 2005
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1PXC
| CRYSTAL STRUCTURES OF MUTANT PSEUDOMONAS AERUGINOSA P-HYDROXYBENZOATE HYDROXYLASE: THE TYR201PHE, TYR385PHE, AND ASN300ASP VARIANTS | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | Authors: | Lah, M.S, Palfey, B.A, Schreuder, H.A, Ludwig, M.L. | Deposit date: | 1994-09-27 | Release date: | 1995-02-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structures of mutant Pseudomonas aeruginosa p-hydroxybenzoate hydroxylases: the Tyr201Phe, Tyr385Phe, and Asn300Asp variants. Biochemistry, 33, 1994
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1PXA
| CRYSTAL STRUCTURES OF MUTANT PSEUDOMONAS AERUGINOSA P-HYDROXYBENZOATE HYDROXYLASE: THE TYR201PHE, TYR385PHE, AND ASN300ASP VARIANTS | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | Authors: | Lah, M.S, Palfey, B.A, Schreuder, H.A, Ludwig, M.L. | Deposit date: | 1994-09-27 | Release date: | 1995-02-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of mutant Pseudomonas aeruginosa p-hydroxybenzoate hydroxylases: the Tyr201Phe, Tyr385Phe, and Asn300Asp variants. Biochemistry, 33, 1994
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1PXB
| CRYSTAL STRUCTURES OF MUTANT PSEUDOMONAS AERUGINOSA P-HYDROXYBENZOATE HYDROXYLASE: THE TYR201PHE, TYR385PHE, AND ASN300ASP VARIANTS | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | Authors: | Lah, M.S, Palfey, B.A, Schreuder, H.A, Ludwig, M.L. | Deposit date: | 1994-09-27 | Release date: | 1995-02-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of mutant Pseudomonas aeruginosa p-hydroxybenzoate hydroxylases: the Tyr201Phe, Tyr385Phe, and Asn300Asp variants. Biochemistry, 33, 1994
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1GK0
| Structure-based prediction of modifications in glutarylamidase to allow single-step enzymatic production of 7-aminocephalosporanic acid from cephalosporin C | Descriptor: | 1,2-ETHANEDIOL, CEPHALOSPORIN ACYLASE, PHOSPHATE ION | Authors: | Fritz-Wolf, K, Koller, K.P, Lange, G, Liesum, A, Sauber, K, Schreuder, H, Aretz, W, Kabsch, W. | Deposit date: | 2001-08-07 | Release date: | 2002-01-01 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Prediction of Modifications in Glutarylamidase to Allow Single-Step Enzymatic Production of 7-Aminocephalosporanic Acid from Cephalosporin C. Protein Sci., 11, 2002
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1GK1
| Structure-based prediction of modifications in glutarylamidase to allow single-step enzymatic production of 7-aminocephalosporanic acid from cephalosporin C | Descriptor: | CEPHALOSPORIN ACYLASE, GLYCEROL | Authors: | Fritz-Wolf, K, Koller, K.P, Lange, G, Liesum, A, Sauber, K, Schreuder, H, Aretz, W, Kabsch, W. | Deposit date: | 2001-08-07 | Release date: | 2002-01-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Prediction of Modifications in Glutarylamidase to Allow Single-Step Enzymatic Production of 7-Aminocephalosporanic Acid from Cephalosporin C. Protein Sci., 11, 2002
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4BTI
| factor Xa in complex with the dual thrombin-FXa inhibitor 58. | Descriptor: | 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide, CALCIUM ION, COAGULATION FACTOR X HEAVY CHAIN, ... | Authors: | Meneyrol, J, Follmann, M, Lassalle, G, Wehner, V, Barre, G, Rousseaux, T, Altenburger, J.M, Petit, F, Bocskei, Z, Stehlin-Gaon, C, Schreuder, H, Alet, N, Herault, J.-P, Millet, L, Dol, F, Hasbrand, C, Schaeffer, P, Sadoun, F, Klieber, S, Briot, C, Bono, F, Herbert, J.-M. | Deposit date: | 2013-06-18 | Release date: | 2013-12-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2-Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (Sar107375), a Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor. J.Med.Chem., 56, 2013
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4AZ3
| crystal structure of cathepsin a, complexed with 15a | Descriptor: | (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | Authors: | Ruf, S, Buning, C, Schreuder, H, Horstick, G, Linz, W, Olpp, T, Pernerstorfer, J, Hiss, K, Kroll, K, Kannt, A, Kohlmann, M, Linz, D, Huebschle, T, Ruetten, H, Wirth, K, Schmidt, T, Sadowski, T. | Deposit date: | 2012-06-22 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A. J.Med.Chem., 55, 2012
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4A7I
| Factor Xa in complex with a potent 2-amino-ethane sulfonamide inhibitor | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN XA, CALCIUM ION, ... | Authors: | Nazare, M, Matter, H, Will, D.W, Wagner, M, Urmann, M, Czech, J, Schreuder, H, Bauer, A, Ritter, K, Wehner, V. | Deposit date: | 2011-11-14 | Release date: | 2012-02-01 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Fragment Deconstruction of Small, Potent Factor Xa Inhibitors: Exploring the Superadditivity Energetics of Fragment Linking in Protein-Ligand Complexes. Angew.Chem.Int.Ed.Engl., 51, 2012
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4BTU
| Factor Xa in complex with the dual thrombin-FXa inhibitor 57. | Descriptor: | 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide, CALCIUM ION, COAGULATION FACTOR X HEAVY CHAIN, ... | Authors: | Meneyrol, J, Follmann, M, Lassalle, G, Wehner, V, Barre, G, Rousseaux, T, Altenburger, J.M, Petit, F, Bocskei, Z, Stehlin-Gaon, C, Schreuder, H, Alet, N, Herault, J.-P, Millet, L, Dol, F, Hasbrand, C, Schaeffer, P, Sadoun, F, Klieber, S, Briot, C, Bono, F, Herbert, J.-M. | Deposit date: | 2013-06-19 | Release date: | 2013-12-18 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2-Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (Sar107375), a Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor. J.Med.Chem., 56, 2013
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4AZ0
| crystal structure of cathepsin a, complexed with 8a. | Descriptor: | (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | Authors: | Ruf, S, Buning, C, Schreuder, H, Horstick, G, Linz, W, Olpp, T, Pernerstorfer, J, Hiss, K, Kroll, K, Kannt, A, Kohlmann, M, Linz, D, Huebschle, T, Ruetten, H, Wirth, K, Schmidt, T, Sadowski, T. | Deposit date: | 2012-06-22 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A. J.Med.Chem., 55, 2012
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2FIR
| Crystal structure of DFPR-VIIa/sTF | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII Heavy Chain (EC 3.4.21.21), ... | Authors: | Bajaj, S.P, Schmidt, A.E, Padmanabhan, K, Bajaj, M.S, Prevost, D, Schreuder, H. | Deposit date: | 2005-12-30 | Release date: | 2006-07-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High Resolution Structures of p-Aminobenzamidine- and Benzamidine-VIIa/Soluble Tissue Factor: Unpredicted conformation of the 192-193 peptide bond and mapping of Ca2+, Mg2+, Na+ and Zn2+ sites in factor VIIa J.Biol.Chem., 281, 2006
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4BTT
| factor Xa in complex with the dual thrombin-FXa inhibitor 31. | Descriptor: | CALCIUM ION, COAGULATION FACTOR X, COAGULATION FACTOR X LIGHT CHAIN, ... | Authors: | Meneyrol, J, Follmann, M, Lassalle, G, Wehner, V, Barre, G, Rousseaux, T, Altenburger, J.M, Petit, F, Bocskei, Z, Stehlin-Gaon, C, Schreuder, H, Alet, N, Herault, J.-P, Millet, L, Dol, F, Hasbrand, C, Schaeffer, P, Sadoun, F, Klieber, S, Briot, C, Bono, F, Herbert, J.-M. | Deposit date: | 2013-06-19 | Release date: | 2013-12-18 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2-Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (Sar107375), a Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor. J.Med.Chem., 56, 2013
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