2Y7X
 
 | | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | | Descriptor: | 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Watson, N.S, Adams, C, Belton, D, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Harling, J.D, Irving, W.R, Irvine, S, Kleanthous, S, McLay, I.M, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2WPM
 | | factor IXa superactive mutant, EGR-CMK inhibited | | Descriptor: | CALCIUM ION, COAGULATION FACTOR IXA HEAVY CHAIN, COAGULATION FACTOR IXA LIGHT CHAIN, ... | | Authors: | Zogg, T, Brandstetter, H. | | Deposit date: | 2009-08-06 | | Release date: | 2009-12-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis of the Cofactor- and Substrate-Assisted Activation of Human Coagulation Factor Ixa
Structure, 17, 2009
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2WIN
 | | C3 convertase (C3bBb) stabilized by SCIN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, ... | | Authors: | Wu, J, Janssen, B.J, Gros, P. | | Deposit date: | 2009-05-13 | | Release date: | 2009-06-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | Structural and functional implications of the alternative complement pathway C3 convertase stabilized by a staphylococcal inhibitor.
Nat. Immunol., 10, 2009
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2WPK
 | | factor IXa superactive triple mutant, ethylene glycol-soaked | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, COAGULATION FACTOR IXA HEAVY CHAIN, ... | | Authors: | Zogg, T, Brandstetter, H. | | Deposit date: | 2009-08-06 | | Release date: | 2009-12-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structural Basis of the Cofactor- and Substrate-Assisted Activation of Human Coagulation Factor Ixa
Structure, 17, 2009
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2WPH
 | | factor IXa superactive triple mutant | | Descriptor: | CALCIUM ION, COAGULATION FACTOR IXA HEAVY CHAIN, COAGULATION FACTOR IXA LIGHT CHAIN, ... | | Authors: | Zogg, T, Brandstetter, H. | | Deposit date: | 2009-08-06 | | Release date: | 2009-12-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Basis of the Cofactor- and Substrate-Assisted Activation of Human Coagulation Factor Ixa
Structure, 17, 2009
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2Y5G
 | | FACTOR XA - CATION INHIBITOR COMPLEX | | Descriptor: | 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, ... | | Authors: | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | | Deposit date: | 2011-01-13 | | Release date: | 2011-12-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | 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
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2XBX
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (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, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 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
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2XBY
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (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, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | 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
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2XC5
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (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, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 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
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2XBW
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (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, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | 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
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2W3K
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
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2WPL
 | | factor IXa superactive triple mutant, EDTA-soaked | | Descriptor: | COAGULATION FACTOR IXA HEAVY CHAIN, COAGULATION FACTOR IXA LIGHT CHAIN, D-PHE-PRO-ARG-CHLOROMETHYL KETONE | | Authors: | Zogg, T, Brandstetter, H. | | Deposit date: | 2009-08-06 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural Basis of the Cofactor- and Substrate-Assisted Activation of Human Coagulation Factor Ixa
Structure, 17, 2009
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2WYJ
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2009-11-16 | | Release date: | 2010-12-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
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2WPJ
 | | factor IXa superactive triple mutant, NaCl-soaked | | Descriptor: | CALCIUM ION, COAGULATION FACTOR IXA HEAVY CHAIN, COAGULATION FACTOR IXA LIGHT CHAIN, ... | | Authors: | Zogg, T, Brandstetter, H. | | Deposit date: | 2009-08-06 | | Release date: | 2009-12-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Basis of the Cofactor- and Substrate-Assisted Activation of Human Coagulation Factor Ixa
Structure, 17, 2009
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2XWB
 | | Crystal Structure of Complement C3b in complex with Factors B and D | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3B ALPHA' CHAIN, ... | | Authors: | Forneris, F, Ricklin, D, Wu, J, Tzekou, A, Wallace, R.S, Lambris, J.D, Gros, P. | | Deposit date: | 2010-11-01 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | Structures of C3B in Complex with Factors B and D Give Insight Into Complement Convertase Formation.
Science, 330, 2010
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2ZDV
 | | Exploring Thrombin S1 pocket | | Descriptor: | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2007-11-29 | | Release date: | 2008-10-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exploring Thrombin S1 pocket
To be Published
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2ZGJ
 | | Crystal Structure of D86N-GzmM Complexed with Its Optimal Synthesized Substrate | | Descriptor: | Granzyme M, SSGKVPLS, SULFATE ION | | Authors: | Wu, L.F, Wang, L, Hua, G.Q, Liu, K, Zhai, Y.J, Sun, F, Fan, Z.S. | | Deposit date: | 2008-01-22 | | Release date: | 2009-01-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for proteolytic specificity of the human apoptosis-inducing granzyme M
J.Immunol., 183, 2009
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2ZGH
 | | Crystal Structure of active granzyme M bound to its product | | Descriptor: | Granzyme M, SSGKVPL, SULFATE ION | | Authors: | Wu, L.F, Wang, L, Hua, G.Q, Liu, K, Zhai, Y.J, Sun, F, Fan, Z.S. | | Deposit date: | 2008-01-22 | | Release date: | 2009-01-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural basis for proteolytic specificity of the human apoptosis-inducing granzyme M
J.Immunol., 183, 2009
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2ZGX
 | | Thrombin Inhibition | | Descriptor: | 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-28 | | Release date: | 2008-12-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2XBV
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (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, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | 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
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2XWJ
 | | Crystal Structure of Complement C3b in Complex with Factor B | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 ALPHA CHAIN, COMPLEMENT C3 BETA CHAIN, ... | | Authors: | Forneris, F, Ricklin, D, Wu, J, Tzekou, A, Wallace, R.S, Lambris, J.D, Gros, P. | | Deposit date: | 2010-11-04 | | Release date: | 2011-01-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Structures of C3B in Complex with Factors B and D Give Insight Into Complement Convertase Formation.
Science, 330, 2010
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2XXL
 | | Crystal structure of drosophila Grass clip serine protease of Toll pathway | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GRAM-POSITIVE SPECIFIC SERINE PROTEASE, ... | | Authors: | Kellenberger, C, Leone, P, Coquet, L, Jouenne, T, Reichhart, J.M, Roussel, A. | | Deposit date: | 2010-11-10 | | Release date: | 2011-02-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Function Analysis of Grass Clip Serine Protease Involved in Drosophila Toll Pathway Activation.
J.Biol.Chem., 286, 2011
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2XRC
 | | Human complement factor I | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, HUMAN COMPLEMENT FACTOR I | | Authors: | Roversi, P, Johnson, S, Lea, S.M. | | Deposit date: | 2010-09-13 | | Release date: | 2011-07-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structural Basis for Complement Factor I Control and its Disease-Associated Sequence Polymorphisms.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2Y5F
 | | FACTOR XA - CATION INHIBITOR COMPLEX | | Descriptor: | (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, ... | | Authors: | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | | Deposit date: | 2011-01-13 | | Release date: | 2011-12-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | 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
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2Y5H
 | | FACTOR XA - CATION INHIBITOR COMPLEX | | Descriptor: | 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, ... | | Authors: | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | | Deposit date: | 2011-01-13 | | Release date: | 2011-12-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | 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
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